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# Dynamic Structure in a Molten Binary Alloy by ab-initio Molecular Dynamics: Crossover from Hydrodynamics to the Microscopic Regime.

## Abstract

The dynamic structure factor of the 7Li0.61Na0.39 liquid alloy at $`T=590`$ K has been calculated by ab initio molecular dynamics simulations using 2000 particles. For small wavevectors, $`0.15q/`$Å$`{}_{}{}^{1}1.6`$, we find clear side peaks in the partial dynamic structure factors. Whereas for $`q0.25`$ Å-1 the peak frequencies correspond to the hydrodynamic sound dispersion of the binary alloy, for greater $`q`$-values we obtain two modes with phase velocities above and below the hydrodynamic sound. A smooth transition between hydrodynamic sound and the two collective modes is shown to take place in the range $`0.25q/`$ Å$`{}_{}{}^{1}0.35`$. The mass ratio in this system, $`m_{\mathrm{Na}}/m_{\mathrm{Li}}3`$, is the smallest one so far for which the fast mode is observed. We also predict that inelastic X-ray scattering experiments would be able to detect the slow mode, and explain why the inelastic neutron scattering measurements \[P.R. Gartrell-Mills et al, Physica B 154, 1 (1988)\] do not show any of these modes.

Interest in the collective excitations in liquid binary mixtures was generated by the pioneering molecular dynamics (MD) study on the dynamics of the liquid Na-K alloy Jacucci&McDonald . It was further stimulated by the MD results for liquid Li4Pb, where a new, high-frequency mode, supported by the light Li atoms only (the so-called “fast sound”) was identified Jacucci2 . Kinetic theory calculations Bosse86  for two-component fluids with large atomic mass difference, confirmed the appearance of a collective mode at high frequencies, $`\omega `$, and wave numbers $`q`$ $``$ $`q_h`$, where $`q_h`$ denotes the upper limit of the hydrodynamic regime. Moreover, this mode propagated with a phase velocity close to that of the pure light component, which was clearly greater than the hydrodynamic sound velocity, $`c_h`$, of the two-component system. Subsequently, calculations based on the revised Enskog theory for binary mixtures of hard spheres with a large mass difference Campa888990  predicted two propagating collective modes in addition to hydrodynamic sound. One of these was identified with the fast sound while the other mode, which had propagating phase velocities below $`c_h`$, was consequently termed “slow sound”. Theoretical Campa888990 ; Westerhuijs ; Bryk&Mryglod , computer simulation Enciso95 ; Crevecoeur96 ; Perea98 ; Sampoli02  and experimental Crevecoeur96 ; Montfrooij89 ; Jong94 ; Alvarez98 ; Bafile01 ; Wegdam2  studies have investigated the existence and properties of these collective modes. Experimental evidence for the fast sound has been obtained for systems such as H2-Ar, H2-Xe and He-Xe mixtures by light scattering Wegdam2 , and He-Ne, He-Ar and Li4Pb by inelastic neutron scattering (INS) Westerhuijs ; Crevecoeur96 ; Perea98 . Note that all these systems except Li4Pb are gas mixtures, whereas the latter is pseudoionic mixture, and that the mass ratio varies from around 33 for He-Xe to around 5 for He-Ne.

There has been discussion concerning the way in which the two collective modes connect with the hydrodynamic one when $`q_h`$ is approached from above. Some theoretical and MD results for He-Ar and He-Ne mixtures have suggested that either the fast and slow sound merge into the hydrodynamic sound Enciso95 ; Crevecoeur96 , or that the fast sound disappears at $`q_h`$ and the slow sound merges into the hydrodynamic one, with a predicted value Westerhuijs ; Enciso95 ; Crevecoeur96  for $`q_h`$ $``$ 0.07 Å-1. A similar value for $`q_h`$ has recently been obtained for liquid Li4Pb by both INS and by MD calculations Perea98 ; Alvarez98 . Recent MD calculations Sampoli02 , which followed the INS measurements of Bafile et al Bafile01 , for the dynamic structure of a He0.77Ne0.23 gas mixture at two densities, showed a clear crossover from hydrodynamics to fast and slow modes at $`0.2q/`$ Å$`{}_{}{}^{1}0.5`$ and gave $`q_h0.2`$, which is substantially greater than previous estimates.

The present communication addresses the previous questions while providing further insight into the microscopic dynamics of the Li0.61Na0.39 liquid alloy. This is a metallic system, with a rather small mass ratio $``$ 3, to which much theoretical and experimental attention has been devoted because of its strong phase separating tendencies. It has a consolute point at T $``$ 577 K and concentration $`c_{\mathrm{Li}}0.64`$, close to the “zero alloy” composition ($`c_{\mathrm{Li}}0.61`$) for which the total static structure factor, $`S(q)`$, reduces to the concentration partial structure factor $`S_{CC}(q)`$, i.e. $`S(q)=S_{CC}(q)/c_{\mathrm{Li}}c_{\mathrm{Na}}`$, because of the negative scattering length of the isotope 7Li. The $`S(q)`$ has been measured at several temperatures and concentrations RupKnoll , and INS measurements McGreevy  have been performed for several temperatures at the zero alloy composition. The measured total dynamic structure factor, $`S(q,\omega )`$, in the explored $`(q,\omega )`$ region decreased monotonically as a function of $`\omega `$, and side peaks, which would have been indicative of collective modes, were absent.

The present study has used the orbital-free ab initio molecular dynamics (OF-AIMD) method, where the forces acting on the nuclei are computed from electronic structure calculations, based on density functional theory (DFT), which are performed as the MD trajectory is generated. A simple liquid metallic alloy, AcB1-c, is treated as a disordered array of bare ions interacting with the valence electrons through electron-ion potentials. The total potential energy of the system can be written, within the Born-Oppenheimer approximation, as the sum of the direct ion-ion coulombic interaction energy and the ground state energy of the electronic system, $`E_g[\rho _g(\stackrel{}{r}))]`$. According to DFT, the ground state electronic density, $`\rho _g(\stackrel{}{r})`$ minimizes an energy functional which is given as the sum of the kinetic energy of independent electrons, $`T_s[\rho ]`$, the classical Hartree electrostatic energy, $`E_H[\rho ]`$, the exchange-correlation energy, $`E_{\mathrm{xc}}[\rho ]`$, for which we have adopted the local density approximation and finally, the electron-ion interaction energy, $`E_{\mathrm{ext}}[\rho ]`$, for which we have used local ionic pseudopotentials constructed within DFT GGLS . In the OF-AIMD approach HK ; Perrot-MaddenLQRT  an explicit but approximate functional of the density is used for $`T_s[\rho ]`$. Proposed functionals consist of the von Weizsäcker term, $`T_W[\rho (\stackrel{}{r})]=\frac{1}{8}𝑑\stackrel{}{r}|\rho (\stackrel{}{r})|^2/\rho (\stackrel{}{r})`$, plus further terms chosen in order to reproduce correctly some exactly known limits. Here, we have used a simplified version of the average density models, developed by García-González et al PGGs  in which $`T_s=T_W+T_\beta `$, where

$`T_\beta ={\displaystyle \frac{3}{10}}{\displaystyle 𝑑\stackrel{}{r}\rho (\stackrel{}{r})^{5/32\beta }\stackrel{~}{k}(\stackrel{}{r})^2}`$ (1)
$`\stackrel{~}{k}(\stackrel{}{r})=(2k_F^0)^3{\displaystyle 𝑑\stackrel{}{s}k(\stackrel{}{s})w_\beta (2k_F^0|\stackrel{}{r}\stackrel{}{s}|)}`$
$`k(\stackrel{}{r})=(3\pi ^2)^{1/3}\rho (\stackrel{}{r})^\beta `$, $`k_F^0`$ is the Fermi wavevector for mean electron density $`\rho _0`$, and $`w_\beta (x)`$ is a weight function chosen so that both the linear response theory and the Thomas-Fermi limits are correctly recovered. Further details of this functional are given in reference \[GGLS, \] and we merely note that in the present simulations we have used $`\beta =0.51`$.

We have performed OF-AIMD simulations for the Li0.61Na0.39 liquid alloy at temperature $`T=590`$ K and number density $`\rho `$= 0.03218 Å-3. The cubic simulation box contained 2000 particles. Given the ionic positions at time $`t`$, the electronic density is expanded in plane waves, and the energy functional is minimized with respect to the plane wave coefficients yielding the ground state electronic density and energy. The Hellmann-Feynman theorem is used to obtain the forces on the ions which, along with the Verlet leapfrog algorithm, are used to update the ionic positions and velocities. The timestep was $`0.0025`$ ps, the equilibration lasted for 10 ps and the calculation of properties was made averaging over another 60 ps. The cutoff energy for the plane wave expansion was $`8.15`$ Ryd, giving a basis of about 85000 planewaves. These choices allow a minimum $`q`$-value of $`0.158`$ Å-1 which will permit investigation of length and time scales covering a range which includes the hydrodynamic regime.

The total dynamic structure factor $`S_T(q,\omega )`$, which is directly related to the intensity obtained in either an inelastic neutron (INS) or X-ray scattering (IXS) experiment, is a weighted average of the partials $`S_{ij}(q,\omega )`$, defined as

$$S_{ij}(q,\omega )=\frac{1}{2\pi (N_iN_j)^{1/2}}𝑑te^{i\omega t}\rho _i(\stackrel{}{q},t)\rho _j^{}(\stackrel{}{q},0)$$
(2)
where $`N_i`$ is the number of $`i`$-type particles, the $``$….$``$ stands for the ensemble average, the asterisk denotes complex conjugation, $`\rho _i(\stackrel{}{q},t)=_{l(i)=1}^{N_i}\mathrm{exp}[i\stackrel{}{q}\stackrel{}{R}_{l(i)}(t)]`$ represents the density fluctuations of the $`i`$-th component with wavevector $`\stackrel{}{q}`$ , and $`\stackrel{}{R}_{l(i)}(t)`$ is the position of the $`i`$-type particle $`l`$ at time $`t`$. The $`S_T(q,\omega )`$ observed in an IXS experiment is given by

$$S_T^{(\mathrm{IXS})}(q,\omega )=\underset{i,j=1}{\overset{2}{}}(c_ic_j)^{1/2}\frac{f_i(q)f_j(q)}{f^2(q)}S_{ij}(q,\omega )$$
(3)
where $`f_i(q)`$ are the atomic scattering factors and $`f^2(q)`$ =$`_{i=1}^2c_i`$ $`f_i^2(q)`$. Correspondingly, in an INS experiment

$`b^2S_T^{(\mathrm{INS})}(q,\omega )`$ $`=`$ $`{\displaystyle \underset{i=1}{\overset{2}{}}}(b_i^2b_i^2)c_iS_i^s(q,\omega )`$ (4)
$`+`$ $`{\displaystyle \underset{i,j=1}{\overset{2}{}}}(c_ic_j)^{1/2}b_ib_jS_{ij}(q,\omega )`$
where the $`S_i^s(q,\omega )`$ are the self-dynamic structure factors, $`b_i`$ is the coherent scattering length, $`4\pi b_i^2`$ is the total scattering cross section and $`b^2`$ = $`_{i=1}^2`$ $`c_ib_i^2`$ is the average cross section per atom.

The results for $`S_{\mathrm{LiLi}}(q,\omega )`$ and $`S_{\mathrm{NaNa}}(q,\omega )`$ are shown in fig. 1 for three representative $`q`$-values. At the smallest $`q`$-value allowed by the simulations, $`q`$= 0.158 Å-1, both $`S_{\mathrm{LiLi}}(q,\omega )`$ and $`S_{\mathrm{NaNa}}(q,\omega )`$ show clear Brillouin peaks at a common frequency, $`\omega _B`$, which is the typical behaviour in the hydrodynamic region and indicates a propagating sound mode with a hydrodynamic velocity $`c_h`$ = $`\omega _B`$/$`q`$ $``$ 3000 m/s. $`S_{\mathrm{LiLi}}(q,\omega )`$ exhibits Brillouin peaks for the other two $`q`$-values of fig. 1 and continues to show side peaks or shoulders up to $`q`$ $``$ 1.5 Å-1, whereas $`S_{\mathrm{NaNa}}(q,\omega )`$ has only a shoulder for $`q=0.48`$ Å-1 and this feature disappears at $`q`$ $``$ 0.9 Å-1. In contrast, the partial longitudinal currents, $`C_{ij}(q,\omega )`$= $`\omega ^2`$ $`S_{ij}(q,\omega )`$, show clear peaks at any $`q`$-value. At the lowest $`q`$-value, the frequencies of the maxima in the $`C_{ij}(q,\omega )`$ coincide with those of the Brillouin peaks, but at larger $`q`$ they are somewhat higher because of the contribution from the damping terms Enciso95 . Moreover, as $`q`$ increases $`C_{12}(q,\omega )`$ diminishes pointing to a progressive decoupling of the motions of two species.

The dispersion curves $`\omega _{\mathrm{LiLi}}(q)`$ and $`\omega _{\mathrm{NaNa}}(q)`$ of the inelastic peaks in $`S_{\mathrm{LiLi}}(q,\omega )`$ and $`S_{\mathrm{NaNa}}(q,\omega )`$ respectively, are shown in fig. 2. Up to $`q`$ $``$ 0.3 Å-1, $`\omega _{\mathrm{LiLi}}(q)`$ and $`\omega _{\mathrm{NaNa}}(q)`$ show the same linear behaviour of hydrodynamic collective excitations propagating with speed $`c_h`$ $``$ 3000 m/s. Above this $`q`$-value, the dispersion curve splits into two branches signalling the onset of dynamic decoupling of the species, and giving rise to fast and slow sound modes in the alloy. The fast mode involves the Li particles only, with a phase velocity $`c_{\mathrm{fast}}`$ =$`\omega _{\mathrm{LiLi}}(q)`$ /$`q`$ $``$ 3800 m/s, whereas the slow mode phase velocity is $`c_{\mathrm{slow}}`$ = $`\omega _{\mathrm{NaNa}}(q)`$ /$`q`$ $``$ 2100 m/s, at $`q`$=0.65 Å-1. We have also performed OF-AIMD simulations for pure Li at the same temperature and total number density as the alloy, and the calculated sound velocity, 3900 m/s, is very close to the velocity of the fast mode. Following usual practice Enciso95 , we have also obtained dispersion curves derived from the maxima in $`C_{ij}(q,\omega )`$, and these are also shown in fig. 2. The frequencies for both Li and Na are larger than $`\omega _{\mathrm{LiLi}}(q)`$ and $`\omega _{\mathrm{NaNa}}(q)`$, and the earlier onset of the branching suggests that the departure from hydrodynamics begins already at $`q`$ $``$ 0.15 Å-1. Moreover, the higher slope obtained for the Li leads to a larger estimation for the phase velocity of the fast mode ($`c_{\mathrm{fast}}`$ $``$ 4600 m/s).

Now we consider the possible experimental observation of these collective modes. As already mentioned, the INS measurements McGreevy  gave a total structure factor with no side peaks as a function of $`\omega `$. We have calculated $`S_T^{(\mathrm{INS})}(q,\omega )`$ using eqn. (4) and data from our simulations. The results illustrated in fig. 3 do not show side peaks in agreement with the experiment, and despite the appearance of collective modes in the simulation. For an understanding of this anomaly we have also plotted in fig. 3 the partials $`S_{ij}(q,\omega )`$. We see that $`S_{\mathrm{LiNa}}(q,\omega )`$ also exhibits a peak at a frequency between that of $`S_{\mathrm{LiLi}}(q,\omega )`$ and $`S_{\mathrm{NaNa}}(q,\omega )`$. In the weighted average of eqn. (4), the negative scattering length of the 7Li isotope ($``$$`b_{\mathrm{Li}}`$$``$=–0.22 $`\times `$10-12 cm) gives rise to a negative contribution from the partial $`S_{\mathrm{LiNa}}(q,\omega )`$ which balances the contributions from the peaks in $`S_{\mathrm{LiLi}}(q,\omega )`$ and $`S_{\mathrm{NaNa}}(q,\omega )`$. In contrast, we predict that side peaks would be observed in an IXS measurement because the atomic form factors involved in the average in eqn. (3) always take positive values. Moreover, the peaks would be those due to the slow sound because the prefactor of $`S_{\mathrm{NaNa}}(q,\omega )`$ is about twenty times larger than that of $`S_{\mathrm{LiLi}}(q,\omega )`$ and twice that of $`S_{\mathrm{LiNa}}(q,\omega )`$, with the overall result that the the total $`S_T^{(\mathrm{IXS})}(q,\omega )`$ is mainly controlled by $`S_{\mathrm{NaNa}}(q,\omega )`$.

In conclusion, our simulations of the Li0.61Na0.39 liquid alloy show well defined collective modes analogous to those already found in other binary fluids. However, this system has the smallest mass ratio considered so far and is the first metallic system for which “fast sound” appears. The results for the INS total dynamic structure factor explain the reason for the failure to detect collective excitations in the INS experiment by Gartrell-Mills et al McGreevy . However, we predict that these excitations, particularly the slow sound mode, would be observed in an IXS experiment.

In order to specify where the transition from hydrodynamics to kinetic regime takes place, we have found that it is important to specify which magnitude is used. In particular, partial currents depart from hydrodynamic behavior for smaller $`q`$-values than the corresponding partial structure factors, and this must be taken into account in discussions of the onset of “fast sound”.

Finally, we have shown that is now possible to perform ab-initio molecular dynamics simulations to study the dynamic properties of fluids. The OF-AIMD method, which employs the electron density as the basic variable, gives an approximate treatment of the electron kinetic energy, but within this limitation allows the simulation of large samples for long runs. These are basic requirements for performing reliably the ensemble averages that define most dynamic properties in liquids, as well as for studying the ordering tendencies in multicomponent systems.

This work has been supported by the Junta de Castilla y León (VA 073/02) and CICYT (PB98-0368-C02). DJG acknowledges the University of Valladolid for financial support. MJS acknowledges the support of the NSERC of Canada.


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# Specific heat at low temperatures and magnetic measurements in Nd0.5Sr0.5MnO3 and R0.5Ca0.5MnO3 (R=Nd, Sm, Dy and Ho) samples

## I Introduction

Compounds like La0.5Ca0.5MnO3 and Nd0.5Sr0.5MnO3 present a real-space ordering of Mn3+ and Mn4+ ions, named as charge ordering (CO). Close to the charge ordering temperature (TCO), these materials show anomalies in resistivity, magnetization and lattice parameters as a function of temperature, magnetic field and isotope mass,. At low temperatures both, ferromagnetic and antiferromagnetic phases, could coexist . However, a relatively small external magnetic field can destroy the CO phase and enforces a ferromagnetic orientation of the spins.

Moreover, electron microscope analysis has revealed convincing evidence that CO is accompanied by orientational ordering of the 3d3 orbitals on the Mn3+ ions, called orbital ordering (OO). The physical properties in CO manganese perovskites are thought to arise from the strong competition among a ferromagnetic double exchange interaction, an antiferromagnetic superexchange interaction, and the spin-phonon coupling. These interactions are determined by intrinsic parameters such as doping level, average cationic size, cationic disorder and oxygen stoichiometry. Microscopically, CO compounds are particularly interesting because spin, charge and orbital degrees of freedom are at play simultaneously and classical simplifications that neglect some of these interactions do not work. More detailed information on the physics of manganites can be found in a review paper by Myron B. Salamon and Marcelo Jaime.

We have shown that polycrystalline samples of La0.5Ca0.5MnO3 and Nd0.5Sr0.5MnO3 presented an unusual magnetic relaxation behavior close to each critical temperature, . However, a clear understanding of all these features has not been reached yet. An alternative to a bulk characterization like magnetization would be to perform specific heat measurements. In contrast to magnetization, which has a vector character, the specific heat is an scalar. Therefore, a comparison between both types of data could give valuable information.

L. Ghivelder et al. reported specific heat measurements in LaMnO3+δ samples and they found that the specific heat at low temperature is very sensitive to small variations of $`\delta `$, similarly to results found by W. Schnelle et al. in a Nd0.67Sr0.33MnO3-δ sample. In this latter work and also in a work by J. E. Gordon et al. a Schottky-like anomaly was found at low temperatures in samples with similar compositions. They associated this result to the magnetic ordering of Nd3+ ions and to the crystal-field splitting at low temperatures. F. Bartolomé et al. also found a Schottky-like anomaly in a closely related compound of NdCrO3. They proposed a crystal-field energy level scheme in agreement with neutron-scattering studies in the same sample. In two papers V. N. Smolyaninova et al.,  studied the low temperature specific heat in Pr1-xCaxMnO3 (0.3$`<`$x$`<`$0.5) and La1-xCaxMnO3 (x=0.47, 0.5 and 0.53). They found an excess specific heat, C´(T), of non-magnetic origin associated with charge ordering. They also reported that a magnetic field sufficiently high to induce a transition from the charge ordered state to the ferromagnetic metallic state did not completely remove C´(T). However, no Schottky anomaly was found in any of these compounds.

Here, we report a general magnetic characterization and specific heat measurements with applied magnetic fields between 0 and 9 T and temperatures between 2 and 30 K for Nd0.5Sr0.5MnO3, Nd0.5Ca0.5MnO3, Sm0.5Ca0.5MnO3, Dy0.5Ca0.5MnO3 and Ho0.5Ca0.5MnO3 samples. All these compounds presented a Schottky-like anomaly at low temperatures. We have already reported a short version of preliminary results about these topics . However, as far as we know, detailed specific heat measurements in these compounds have not been published yet.

## II Experimental methods

Polycrystalline samples of Nd0.5Sr0.5MnO3, Nd0.5Ca0.5MnO3 and Ho0.5Ca0.5MnO3 were prepared by the sol-gel method. Stoichiometric parts of Nd2O3 (Ho2O3) and MnCO3 were dissolved in HNO3 and mixed to an aqueous citric acid solution, to which SrCO3 or CaCO3 was added. The mixed metallic citrate solution presented the ratio citric acid/metal of 1/3 (in molar basis). Ethylene glycol was added to this solution, to obtain a citric acid/ethylene glycol ratio 60/40 (mass ratio). The resulting solution was neutralized to pH$``$7 with ethylenediamine. This solution was turned into a gel, and subsequently decomposed to a solid by heating at 400 oC. The resulting powder was heat-treated in vacuum at 900 oC for 24 hours, with several intermediary grindings, in order to prevent formation of impurity phases. This powder was pressed into pellets and sintered in air at 1050 oC for 12 hours.

Polycrystalline samples of Sm0.5Ca0.5MnO3 and Dy0.5Ca0.5MnO3 were prepared from stoichiometric amounts of Sm2O3 or Dy2O3, CaO, and MnO2 by standard solid-state reaction method. Purity of these starting materials was more than 99.99 %. All the powders were mixed and grinded for a long time in order to produce a homogeneous mixture. First, the mixture was heated at 927 oC for 24 hours and after that it was grinded and heated at 1327 oC (72 hours) and 1527 oC (48 hours). X-ray diffraction measurements indicated high quality samples in all five cases.

The magnetization measurements were done with a Quantum Design MPMS-5S SQUID magnetometer. Specific heat measurements were done with a Quantum Design PPMS calorimeter. The PPMS used the two relaxation time technique, and data was always collected during sample cooling. The intensity of the heat pulse was calculated to produce a variation in the temperature bath between 0.5 % (at low temperatures) and 2% (at high temperatures). Experimental errors during the specific heat and magnetization measurements were lower than 1 % for all temperatures and samples.

## III Results and Discussion

### A Magnetization measurements

Figure 1 shows the temperature dependence of magnetization, measured with a 5 T applied magnetic field and zero field cooling conditions, in polycrystalline samples of Nd0.5Sr0.5MnO3, Nd0.5Ca0.5MnO3, Sm0.5Ca0.5MnO3, Dy0.5Ca0.5MnO3 and Ho0.5Ca0.5MnO3. The curves are plotted with a logarithmic scale in the y-axes to allow the comparison of the samples. Charge ordering transition temperatures (TCO) are indicated by arrows at 160, 250, 270, 280 and 271 K, respectively. These temperatures are associated to peaks in the magnetization curves, in agreement with previous reports , ,,. It is interesting to note that the relation between the charge ordering temperature and the antiferromagnetic ordering temperature (TN) changes from one sample to the other, ,,. In the first case they are approximately coincident, in the second and third cases the charge ordering temperatures are much higher, and in the fourth and fifth cases a long range antiferromagnetic transition is not observed.

The Nd0.5Sr0.5MnO3 sample presented a ferromagnetic transition at T$`{}_{C}{}^{}`$250 K and an antiferromagnetic transition at T$`{}_{N}{}^{}`$160 K. The Nd0.5Ca0.5MnO3 compound presented a strong maximum near TCO, but showed an unexpected minimum close to the antiferromagnetic transition temperature T$`{}_{N}{}^{}`$160 K. Usually an antiferromagnetic transition is accompanied by a maximum in the temperature dependence of the magnetization. For temperatures lower than 10, 20 and 50 K the Nd0.5Sr0.5MnO3, Nd0.5Ca0.5MnO3 and Sm0.5Ca0.5MnO3 samples showed a sharp increase in the magnetization. This trend have been associated to a short range magnetic ordering of the intrinsic magnetic moment of Nd3+ ions. However, no long range ferromagnetic order of the Nd3+ ions was found in neutron diffraction measurements at these low temperatures, .

Differently from the three previous samples, the Dy0.5Ca0.5MnO3 and Ho0.5Ca0.5MnO3 compounds do not present a strong maximum at the charge ordering temperature in the magnetization versus temperature curve. However, a clear inflection is observed at TCO for both samples, as revealed by the temperature derivative shown in the inset of fig. 1b. The existence of charge ordering in Dy0.5Ca0.5MnO3 and Ho0.5Ca0.5MnO3 was suggested by T. Terai et al.  after studies of magnetization and resistivity curves. Our high temperature measurements of specific heat (not shown) presented peaks at around the same temperature interval of the suggested charge ordered transition. These results will be published elsewhere.

Figure 2 shows the magnetization hysteresis loops at 2 K for the five studied samples. The applied magnetic field was increased from 0 to 5 T, decreased to -5 T and then increased back to 5 T again. The Nd0.5Sr0.5MnO3 curve is characteristic of a two phases mixture: one ferromagnetic and another antiferromagnetic. The ferromagnetic part is easily oriented at low magnetic field values and shows a hysteretic behavior. The almost linear and reversible dependence for magnetic fields higher than approximately 1 T, indicates a gradual destruction of the antiferromagnetic phase. R. Mahendiram et al. reported, in a sample with the same composition, and measured at 50 K, that for magnetic fields higher than approximately 5 T the magnetization started to increase rapidly, and for magnetic fields above 10 T, it slowly approached the ferromagnetic saturation value. Because at 2 K these transition fields are expected to be much higher than 5 T we were unable to see them.

The Nd0.5Ca0.5MnO3 and Sm0.5Ca0.5MnO3 curves only showed a small trace of ferromagnetic component at very low fields. Beyond this region the curves are linear and reversible for the whole magnetic field interval. As before, this linearity characterizes the gradual destruction of the antiferromagnetic phase. F. Millange et al. reported for a Nd0.5Ca0.5MnO3 sample a set of M vs. H curves with applied magnetic fields up to 22 T. They found sharp transitions and a large hysteresis at 130 K, between applied magnetic fields of 12 and 18 T. Their results were interpreted as evidence of the existence of a spin-flop transition. Y. Tokura et al. reported the phase diagram (H vs. T) for several charge ordered compounds and found that the Sm0.5Ca0.5MnO3 sample required the largest magnetic fields to destroy the charge ordering state. For example, at about 10 K the transition fields were approximately 39 T and 65 T. In the M vs. H curves for the Dy0.5Ca0.5MnO3 and Ho0.5Ca0.5MnO3 samples, shown in fig. 2b, two characteristics are well noticed. One, that there is not hysteresis at all, and the other, that the magnetization values at 5 T are well below the theoretical saturation values of 8.73 and 8.70 $`\mu _B`$, respectively .

### B Specific heat at low temperatures

Figure 3 reproduces the specific heat measurements for temperatures between 2 and 30 K in the samples of (a) Nd0.5Sr0.5MnO3, (b) Nd0.5Ca0.5MnO3 (c) Sm0.5Ca0.5MnO3, (d) Dy0.5Ca0.5MnO3 and (e) Ho0.5Ca0.5MnO3. Measurements were made in the presence of applied magnetic fields of 0 T (squares), 5 T (circles), 7 T (up triangles) and 9 T (down triangles). Note that close to 5 K all curves show a Schottky-like anomaly.

It is important to stress that high values of specific heat were found at low temperatures for the five samples presented here. These values are similar to those reported by J. E. Gordon et. al. in a sample of Nd0.67Sr0.33MnO3. However, the absolute values of specific heat at 2 K, reported by J. J. Hamilton et al. in samples of La0.67Ba0.33MnO3 and La0.80Ca0.20MnO3, were more than 100 times smaller. Similarly, V. Hardy et al., in a single crystal of Pr0.63Ca0.37MnO3, found values approximately equal to those reported by J. J. Hamilton et al.. The high values of specific heat found in our work indicates enhanced excitations and could be due to an increase in the effective mass of the electrons caused by localization. This interpretation is consistent with the insulating behavior revealed by electrical resistivity measurements, , , .The fact that resistivity is increasing with decreasing temperatures is associated with localization of charge carriers, which lead to the increase of their effective mass.

Continuous lines in figure 3 indicate the fitting of the experimental data between 15 and 30 K by the following expression:

$$C=\beta _{2n+1}T^{2n+1}$$
(1)
Here, $`\mathrm{C}`$ is the specific heat, $`\mathrm{T}`$ is the temperature and the parameters $`\beta _{2n+1}`$ represent the contribution of phonon modes. Notice that we did not include the lowest temperature interval to avoid the Schottky anomaly. To be able to fit the whole temperature interval we have chosen values of $`n`$ from 1 to 4. Nonetheless, this large number of free parameters turns difficult an unique determination of each one.

Since from resistivity measurements, ,  all the studied samples show an insulating behavior at low temperatures, and the applied magnetic fields are not strong enough to destroy this characteristic, one should not expect the linear contribution from the free electrons to the specific heat. However, other kind of excitations could also lead to a linear contribution. This can imply an implicit error of the fitting model. Moreover, we could not resolve in our data a term of type T3/2, usually interpreted as an evidence to the occurrence of ferromagnetic interactions. However, previous studies in samples clearly identified by other techniques as ferromagnetic, have not found this term in the specific heat either, . We also tried to include the hyperfine contribution with a T-2 dependence, but the fitting did not improve. Gordon et al. fitted the hyperfine contribution below 1.5 K, a temperature interval that we are not able to measure at the moment.

The influences of the external magnetic field on the specific heat are not clear for all samples. Almost no dependence was found for the Sm0.5Ca0.5MnO3 sample, while in the other cases the specific heat increases with the external magnetic field. Even though magnetic interactions do exist between 15 and 30 K, and considering that there is not a long range magnetic phase transition in this interval, we believe that the relative contribution of the magnetic excitations in this temperature interval, compared with the lattice vibrations, should be small. The external magnetic field could be primarily affecting the lattice vibrations, due to lattice distortions induced by the field, rather than affecting the antiferromagnetic or ferromagnetic spins waves. As a comparison, recently A. N. Lavrov et al. described an unexpected magnetic effect on crystal shape, in which the direction of the crystal’s axes were swapped and the shape changed when a magnetic field was applied; this in turn induced curious memory effects in resistivity and magnetic susceptibility of an antiferromagnets, La2-xSrxCuO4.

The values of $`\beta _3`$ change between 0.28 mJ/(mol K4) at H=0 T in Nd0.5Sr0.5MnO3 to 1.57 mJ/(mol K4) at H=5 T in Ho0.5Ca0.5MnO3. The corresponding Debye temperatures (TD), obtained from $`\beta _3`$, are plotted in figure 4a. The graphs in the insets of figure 3 show the differences between the specific heat experimental data and the phonon contribution to the specific heat, extrapolated to low temperatures from the fitting in the temperature interval between 15 and 30 K.

Figure 4 shows (a) the magnetic field dependence of the Debye temperature, (b) the variation of magnetic entropy between 2 and 20 K ($`\mathrm{\Delta }S`$) and (c) the Schottky temperature (TS) in the five studied samples. The Debye temperature was calculated using the values of $`\beta _3`$ and the following equation:

$$T_D=\left(\frac{12\pi ^4nR}{5\beta _3}\right)^{1/3}$$
(2)
where $`\mathrm{n}`$ is the number of atoms in the unit cell and $`\mathrm{R}`$ is the ideal gas constant. We should point out that the Debye temperature was estimated from the low temperature data. This procedure leads to values that are slightly different than the actual values of TD for which the specific heat saturates. As shown in fig.4a our TD values in general decrease with the increase of the applied magnetic field. We have also made specific heat measurements with a 9 T magnetic field, at high temperatures, for several charge ordered compounds, and they are in agreement with the magnetic field dependence of the Debye temperatures shown here. Other authors have made an initial assumption that the Debye temperature is magnetic field independent, which is not supported by our experimental results.

To calculate the variation in entropy ($`\mathrm{\Delta }`$S), associated to the Schottky anomaly, we used the definition:

$$\mathrm{\Delta }S=\underset{Ti}{\overset{Tf}{}}\frac{\left(CC_{ph}\right)}{T}𝑑T$$
(3)
where $`\mathrm{T}_i`$ and $`\mathrm{T}_f`$ are two temperatures conveniently chosen to delimitate the interval of interest and $`\mathrm{C}_{ph}`$ is the specific heat due to the lattice oscillations.

The entropy variation, associated to the Schottky anomaly, grows as a function of magnetic field in the samples of Nd0.5Sr0.5MnO3 and Sm0.5Ca0.5MnO3. The same result is clearly visualized from the height of the Schottky anomaly in the insets of figures 3a e 3c. J. E. Gordon et al. also reported a similar increase in a sample of Nd0.67Sr0.33MnO3. However, the Schottky entropy variation decreases with the increase of magnetic field in the Nd0.5Ca0.5MnO3, Dy0.5Ca0.5MnO3 and Ho0.5Ca0.5MnO3 samples. In these three cases, the C vs. T curves in figure 3b, 3d and 3e, indicate that the local minimum, at a temperature above the Schottky anomaly, disappears with the increase of the external magnetic field. This is also reflected in the decrease of the height of the peak with the increase of the applied magnetic field (insets of figures 3b, 3d and 3e).

The expected entropy variation from the magnetic ordering of Nd3+, Sm3+, Dy3+ or Ho3+ ions could be estimated as $`\mathrm{\Delta }S`$=0.5 R ln(2), where $`\mathrm{R}`$ is the ideal gas constant. The actually found variation correspond to values from 63 to 77 % of the expected ones in the Nd0.5Sr0.5MnO3 sample, 80 to 62 % in the Nd0.5Ca0.5MnO3 sample, 42 to 62 % in the Sm0.5Ca0.5MnO3 sample, 52 to 19 % in the Dy0.5Ca0.5MnO3 sample and 68 to 25 % in the Ho0.5Ca0.5MnO3 sample, for magnetic fields between 0 and 9 T, respectively. J. E. Gordon et al. found that the entropy variation associated to the ordering of Nd3+ ions in Nd0.67Sr0.33MnO3 was approximately 85 % of the expected value.

Figure 4c shows that TS, determined from the maxima

in the insets of figure 3, grows with the increase of the external magnetic field in most of the cases. TS in the Dy0.5Ca0.5MnO3 sample first increased and later slightly decreased. The growth of TS seems to be saturated for a magnetic field of 5 T in the sample of Ho0.5Ca0.5MnO3 and it is almost constant in the Sm0.5Ca0.5MnO3 sample. It is also interesting to note here the relative low TS values. For the reagent compounds of Nd2O3, Sm2O3, Dy2O3 and Ho2O3 the peak in the specific heat, measured in zero magnetic field, were found at approximately 10, 7, 7 and 9 K, respectively . The fact that TS is lower in the manganese compounds suggests that the collective charge ordered phase could be determining a smaller splitting in the energy levels. It also indicates that an interpretation of the Schottky like anomaly based only on the ion total angular momentum or degeneracy is not adequate and one should consider the sample crystalline structure in detail.

Let us consider that Nd (Ho) ions be oriented by a molecular field interaction (Hmf), and not by the exchange interaction between pairs of Nd-Nd ions (Ho-Ho). Assuming that Hmf does not change with the external magnetic field, it is possible to estimate it, using a mean field model and the peak temperature in the specific heat. Considering a two level energy splitting $`\mathrm{\Delta }(\mathrm{H})`$, due to a magnetic moment $`\mathrm{m}`$ in an external magnetic field $`\mathrm{H}`$, one finds in zero applied field $`\mathrm{\Delta }(0)=2mH_{mf}`$, and in $`\mathrm{H}=9`$ T the value changes to $`\mathrm{\Delta }(9`$ T$`)=2m[H_{mf}+9`$ T$`]`$. One can also use that the energy splitting could be related to the peak temperature in the specific heat by $`\mathrm{\Delta }=\mathrm{k}_B\mathrm{T}_S/0.418`$, a relation valid for a two level Schottky function. Solving this system of two linear equations we found that $`\mathrm{H}_{mf}=11.4`$ T and $`\mathrm{m}=0.43\mu _B`$ in Nd0.5Sr0.5MnO3, $`\mathrm{H}_{mf}=20.6`$ T and $`\mathrm{m}=0.44\mu _B`$ in Nd0.5Ca0.5MnO3$`\mathrm{H}_{mf}=18.3`$ T and $`\mathrm{m}=0.42\mu _B`$ in Dy0.5Ca0.5MnO3 and $`\mathrm{H}_{mf}=13.6`$ T and $`\mathrm{m}=0.58\mu _B`$ in Ho0.5Ca0.5MnO3. These values of $`\mathrm{m}`$ are smaller than those obtained from susceptibility measurements at high temperatures. However, they are similar to the ones found by J. E. Gordon et al. using the same method ($`H_{mf}=`$10 T and $`m=`$ 0.8 $`\mu _B`$ in Nd0.67Sr0.33MnO3). This model could not be applied to the Sm0.5Ca0.5MnO3 sample because TS did not change very much with the applied magnetic field.

The ground state of the Nd3+, Sm3+, Dy3+ and Ho3+ ions are usually denoted as 4I9/26H5/2, 6H15/2, and 5I8, where or H stands for an orbital angular momentum L=6 or L=5, the superprefix specify the total spin as $`2\mathrm{S}+1`$ and the subscript the total angular momentum $`\mathrm{J}`$. The number of the lowest energy levels is given by $`2\mathrm{J}+1`$, which leads to 5, 3 and 8 Kramers doublets in the ground state of the first, second and third ion, respectively. The Ho3+ ions has a singlet and 8 Kramers doublets. F. Bartolomé et. al. showed that the second doublet in the Nd3+ ion was approximately 120 K (in energy) above the lowest doublet. As this temperature is about 10 times higher than the temperature where the Schottky anomaly appears, the contribution of the second doublet is expected to be small. The second doublet is even higher in temperature for the Dy3+ and Ho3+ ions and slightly lower for the Sm3+ ion in comparison with the Nd3+ ion.

In a previous report we showed that a two level Schottky function (only one doublet) did not fit properly our experimental data at low temperatures. The same result was verified for all the new experimental data presented here. One alternative, justified by the existence of several different grains in polycrystalline samples, is to consider a distribution of energy splitting around the value that would correspond to a single crystal in the same two level Schottky model. Although the fitting results using this second approach improved a little bit, we found that they still remained unsatisfactory.

At first sight someone might be tempted to correlate the existence of the Schottky anomaly with the presence of an intrinsic magnetic moment in Nd3+ and Ho3+ ions (in contrast with La3+ ions without magnetic moment and no Schottky anomaly in the manganite). However, specific heat measurements reported by V. Hardy et al. in a compound of Pr0.63Ca0.37MnO3 (Pr3+ ions have approximately the same magnetic moment as Nd3+ ions) did not show any Schottky anomaly. Moreover, Ho3+ ions have an intrinsic magnetic moment almost 3 times bigger than Nd3+ ions, but the Schottky temperature at zero magnetic field were 2.73 K in Nd0.5Sr0.5MnO3, 5.08 K in Nd0.5Ca0.5MnO3, and 4.39 K in Ho0.5Ca0.5MnO3.

Probably the existence of the Schottky anomaly is related with the Kramers theorem. It states that an ion possessing an odd number of electrons, no matter how unsymmetrical the crystal field, must have a ground state that is at least doubly degenerate. This could lead to the thermal depopulation that produces the Schottky anomaly in the specific heat. Ions of Ce, Nd, Sm, Gd, Dy, Er and Yb all have an odd number of electrons and their respective oxides present a Schottky anomaly in the specific heat. However, the Kramers theorem does not exclude that ions with an even number of electrons might also have a doubly degenerate ground state. For instance, someone might be tempted to state that Ho ions are equivalent to Pr ions and therefore no Schottky like anomaly should be expected, however experiments prove this analogy to be wrong.

The physics discussed here do not allow us to separate a single variable like: degeneracy of the rare earth ions ground state, effective magnetic moment of rare earth ions, or even talk of the rare earth ion instead of the sample crystalline structure, to explain the observed results. All we can say is that no single variable, considered individually, can explain the experiments.

## IV Conclusions

We have made a magnetic characterization of Nd0.5Sr0.5MnO3, Nd0.5Ca0.5MnO3, Sm0.5Ca0.5MnO3, Dy0.5Ca0.5MnO3 and Ho0.5Ca0.5MnO3 polycrystalline samples. Ferromagnetic, antiferromagnetic and charge ordering transitions in our samples agreed with previous reports. We also reported, to our knowledge for the first time, specific heat measurements with applied magnetic fields between 0 and 9 T and temperatures between 2 and 30 K in all those five samples. Absolute values of specific heat close to 2 K were about 100 times higher in our samples than in other charge ordering samples like Pr0.63Ca0.37MnO3. At low temperatures the specific heat curve, in all five studied samples and measured magnetic fields, showed a Schottky-like anomaly. In almost all cases an increase in the applied magnetic field moves the Schottky peak to higher temperatures. However, the position of the peak is almost independent of the applied magnetic field in the Sm0.5Ca0.5MnO3 sample. We could not successfully fit the curves by either assuming a single or a distribution of two-level-Schottky anomaly. More experiments are clearly necessary to unambiguously identify the origin of the Schottky anomaly and its possible correlation with the charge ordered phase.

We thank the Brazilian science agencies FAPESP and CNPq for the financial support.

FIGURE CAPTIONS

Figure 1. Temperature dependence of the magnetization, with a 5 T applied magnetic field, in field cooling–warming condition for the five polycrystalline samples studied. Magnetization is given in Bohr magnetons per manganese ion. The Curie (TC), Neél (TN) and charge ordering (TCO) temperatures are indicated for each curve. The curves are plotted with a logarithmic scale in the y-axes to allow the comparison of all samples. The inset in fig.1b represents the temperature derivative of the magnetization close to the charge ordering transition.

Figure 2. Magnetization versus applied magnetic field at 2 K for the five samples studied. After a zero field cooling the magnetic field was increased from 0 to 5 T, decreased from 5 T to -5 T and increased again from -5 T to 5 T. Magnetization is given in Bohr magnetons per manganese ion.

Figure 3. Specific heat measurements between 2 and 30 K in the samples of (a) Nd0.5Sr0.5MnO3, (b) Nd0.5Ca0.5MnO3, (c) Sm0.5Ca0.5MnO3, (d) Dy0.5Ca0.5MnO3 and (e) Ho0.5Ca0.5MnO3. Measurements were made in the presence of applied magnetic fields of 0 T (squares), 5 T (circles), 7 T (up triangles) and 9 T (down triangles). Continuous lines represent the fitting of the 15 to 30 K temperature interval data by the phonon contribution, as explained in the text. The graphs in the insets show the difference between the experimental values and the extrapolation of the phonon contribution to temperatures lower than 15 K.

Figure 4. Debye temperature (TD), entropy variation between 2 and 20 K ($`\mathrm{\Delta }S`$) and Schottky temperature (TS) as a function of the applied magnetic field in Nd0.5Sr0.5MnO3 (open squares), Nd0.5Ca0.5MnO3 (closed circles), Sm0.5Ca0.5MnO3 (open up triangles), Dy0.5Ca0.5MnO3 (closed down triangles) and Ho0.5Ca0.5MnO3 (open diamond).


text:
# Black Hole as a Point Radiator and Recoil Effect in the Brane World

## Abstract

A small black hole attached to a brane in a higher dimensional space emitting quanta into the bulk may leave the brane as a result of a recoil. We construct a field theory model in which such a black hole is described as a massive scalar particle with internal degrees of freedom. In this model, the probability of transition between the different internal levels followed by emission of massless quanta is identical to the probability of thermal emission calculated for the Schwarzschild black hole. The discussed recoil effect implies that the thermal emission of the black holes, which might be created by interaction of high energy particles in colliders, could be terminated and the energy non-conservation can be observed in the brane experiments.

A common feature of all brane world models with large or infinite extra dimensions  is that a lot of new interesting phenomena can be expected at the energy scale not much above the energy currently available in accelerators. Probably the most interesting and intriguing is the possibility of production of mini black holes in future collider and cosmic rays experiments. Preliminary calculations  indicate that the probability for creation of a mini black hole in near future hadron colliders such as LHC (Large Hadron Collider) is so high that they can be called “black hole factories”. Also, mini black holes produced by ultra high energy cosmic rays could be observed at the Auger Observatory before LHC starts operating .

After the black hole is formed (either at LHC or the Auger Observatory), it decays by emitting Hawking radiation. Thermal Hawking radiation consists of particles propagating along the brane, and the bulk radiation. Usually the bulk radiation is neglected since the total number of species which are confined on the brane is quite large ($`60`$, see e.g. ). It should be noted that when the number of extra dimensions is greater than 1 this argument may not work. Really, the number of degrees of freedom of gravitons in the $`(N+1)`$-dimensional space-time is $`𝒩=(N+1)(N2)/2`$. For example, for $`N+1=7`$ ($`3`$ extra dimensions) $`𝒩=14`$.

It is also very important that mini black holes created in the high energy scattering are expected to have high angular momentum and to be extremal or close to them. For this reason, the effect of superradiance must be important. The superradiant emission is dominated by the particles with the highest spin, that is by gravitons. This effect was studied in $`(3+1)`$-dimensional space-time by Don Page  (see also ). He demonstrated that for an extremely rotating black hole the probability of emission of a graviton by an extremely rotating black hole is about 100 times higher than the probability of emission of a photon or neutrino. We may expect that this conclusion remains valid for higher-dimensional black hole so that the bulk radiation may be comparable with (or even dominate) the radiation along the brane.

But even for small number of extra dimensions the role of bulk graviton emission might be important. As a result of the emission of the graviton into the bulk space, the black hole recoil can move the black hole out of the brane. Black hole radiation would be terminated and an observer located on the brane would register the virtual energy non-conservation.

Since the problem in its complete scope is very complicated we make some simplifying assumptions. We assume that the characteristic size of extra dimensions is much larger than the Schwarzschild radius of the black hole, so that we can effectively describe the black hole by a higher dimensional Schwarzschild solution.

In our model, the center-of-mass motion of black hole of mass $`M`$, in $`D=N+1`$ space-time dimensions, is described by a scalar wave function $`\mathrm{\Phi }`$ with an action

$$W=\frac{1}{2}d^Dx\left[(\mathrm{\Phi })^2+M^2\mathrm{\Phi }^2\right],$$
(1)
and obeying the equation $`\mathrm{}\mathrm{\Phi }M^2\mathrm{\Phi }=0.`$

We use the following mode decomposition for the quantum field $`\widehat{\mathrm{\Phi }}`$

$$\widehat{\mathrm{\Phi }}(X^A)=\frac{d^N𝐏}{\sqrt{2\omega _𝐏}}\frac{1}{(2\pi )^{N/2}}[e^{i\omega _𝐏t+i𝐏𝐗}\widehat{A}(𝐏)+\mathrm{h}.\mathrm{c}.]$$
(2)
where h.c. stands for hermitian conjugate. The bulk energy is $`\omega _𝐏=\sqrt{𝐏^2+M^2}`$. Here and later we use the following notation: $`P^A`$ ($`A=1,\mathrm{},N`$) is total bulk momentum which has components $`p_{}^i`$ ($`i=1,2,3`$) along the brane, and $`p_{}^a`$ ($`a=1,\mathrm{},N3`$) in the bulk direction. We also denote $`x^i`$ coordinated along the brane, and $`y^a`$ bulk coordinates. Thus, $`𝐏𝐗=𝐩_{}𝐱+𝐩_{}𝐲`$.In the case where there is no brane, all the space-like dimensions are equivalent.

Similarly, we write the mode decomposition for the bulk massless scalar field $`\phi `$

$$\widehat{\phi }(X^A)=\frac{d^N𝐊}{\sqrt{2\omega }}\frac{1}{(2\pi )^{N/2}}[e^{i\omega t+i𝐊𝐗}\widehat{a}(𝐊)+\mathrm{h}.\mathrm{c}.].$$
(3)
Here $`\omega =K=|𝐊|`$ is the bulk energy.

We choose the interaction action in the following form

$$W_{\text{int}}=\underset{IJ}{}\lambda _{IJ}𝑑X^D\widehat{\mathrm{\Phi }}_I(X)\widehat{\mathrm{\Phi }}_J(X)\widehat{\phi }(X).$$
(4)
$`\lambda _{IJ}`$ is the coupling constant between the two different internal states. We characterize these states $`I`$ by the value of black hole mass $`M_I`$. Emission of quanta of a bulk field $`\phi `$ by the black hole changes its mass and hence provides a transition $`IJ`$ to the lower energy state $`J`$. The amplitude of probability $`A_{JK,I}`$ of the particle (“black hole”) transition from the initial state $`I`$ to the final state $`J`$ with emission of a massless quantum $`K`$ is

$`A_{JK,I}`$ $`=i𝐏_J,𝐊|W_{\text{int}}|𝐏_I=i\lambda _{IJ}{\displaystyle \frac{2^{3/2}}{(2\pi )^{N/21}}}(\omega _{𝐏_I}\omega _{𝐏_J}\omega )^{1/2}`$ (6)
$`\times \delta ^N(𝐏_I𝐏_J𝐊)\delta (\omega _{𝐏_I}\omega _{𝐏_J}\omega ).`$
We assume that initially black hole is at rest, so that $`𝐏_I=0`$ and $`\omega _{𝐏_I}=M_I`$. The probability for the black hole to emit a quantum with energy $`\omega `$ per unit time is

$$p(\omega )=\frac{(2\pi )^N}{\mathrm{\Delta }tV_N}\underset{J}{}d^N𝐏_J𝑑𝐧_K\omega ^{N1}|A_{JK,I}|^2.$$

Here $`V_N`$ is the space volume and $`\mathrm{\Delta }t`$ is the total time duration. We also denoted $`𝐧_K=𝐊/K`$ so that $`𝑑𝐧_K`$ is the averaging over direction of emitted quanta $`𝐊`$.

After integration (the detailed calculations are given in ), the final probability of emission of a massless particle of energy $`\omega `$ per unit time by our “back hole” of mass $`M`$ is

$$p(\omega |M)=\frac{\mathrm{\Omega }_{N1}}{4(2\pi )^{N1}}\frac{\omega ^{N2}}{M}\mathrm{\Lambda }^2(M^2,M^22M\omega ).$$
(7)
where $`\mathrm{\Omega }_{N1}`$ is a volume of a ($`N1`$)-dimensional unit sphere and we omit the subscript “I”, i.e. $`M_IM`$. We used $`M_I^2M_J^2=ϵ(IJ)`$ and $`\lambda _{IJ}=\sqrt{ϵ}\mathrm{\Lambda }(M_I^2,M_J^2)`$ in order to provide the correct limit to the continuous mass spectrum case ($`ϵ0`$).

We demonstrate now that, for a special choice of the function $`\mathrm{\Lambda }`$, the probability rate (7) coincides with the probability of emission of scalar massless quanta of energy $`\omega `$ by a black hole of mass $`M`$. For $`(N+1)`$-dimensional non-rotating Schwarzschild black hole, in the low frequency approximation, we have (see e.g.  and references therein):

$$P(\omega |M)=\frac{(\omega R_0)^{N2}}{2^{N2}\mathrm{\Gamma }^2(N/2)}\frac{1}{e^{\beta \omega R_0}1}.$$
(8)
where the Schwarzschild radius of $`(N+1)`$-dimensional black hole $`R_0=\left[\frac{16\pi G_{}M}{(N1)\mathrm{\Omega }_{N1}}\right]^{1/(N2)}`$. $`\beta =(TR_0)^1=(4\pi )/(N2)`$ is a dimensionless temperature and $`G_{}=1/M_{}^{N1}`$ is a fundamental gravitational constant determined by a fundamental energy scale $`M_{}`$.

Comparing (7) with (8) one can conclude that if we want a decaying massive particle $`M`$ to emit massless quanta with the same probability as an evaporating black hole in the low frequency approximation one must choose

$$\mathrm{\Lambda }^2(M^2,M^22M\omega )=\frac{(2\pi )^{N1}}{\pi ^{N/2}\mathrm{\hspace{0.17em}2}^{N3}\mathrm{\Gamma }(N/2)}\frac{MR_0^{N2}}{e^{\beta \omega R_0}1},$$
(9)
This result is valid for any ($`N+1`$)-dimensional black hole which can be considered as a point radiator and is independent from the brane world models. Since $`R_0`$ can be expressed in terms of $`M`$, the right hand side of eq. (9) is a function of $`M`$ and $`\omega `$ which allows us to determine $`\mathrm{\Lambda }`$.

We note that the results concerning the field theoretical model describing a black hole as a point radiator, are quite general and are not restricted to brane world models.

Suppose now that there exists a brane representing our physical world embedded in a higher dimensional universe. For simplicity we assume that the brane has a co-dimension 1, i.e. there exist only one extra dimension. The model can be easily generalized to any number of dimensions. As earlier, we neglect the effects connected with the spin and consider emission of the scalar massless field. Moreover we use a simplified model to take into account the effects connected with the interaction of the black hole with the brane. Namely, we neglect the effects of the brane gravitational field on the Hawking radiation, and use one parameter, $`\mu `$, similar to a chemical potential, to describe the interaction of the black hole with the brane.

The action is

$$W=\frac{1}{2}d^Dx\left[(\mathrm{\Phi })^2+U\mathrm{\Phi }^2\right],$$
(10)
with $`U=M^22\mu \delta (y).`$ The field $`\mathrm{\Phi }`$ obeys the equation $`\mathrm{}\mathrm{\Phi }U\mathrm{\Phi }=0`$ .

It is easy to see that there is only one level with positive $`\lambda =\mu ^2`$. A wave function of the corresponding bound state is $`\mathrm{\Phi }^{(0)}(y)=\sqrt{\mu }e^{\mu |y|}`$.

For negative $`\lambda `$ the spectrum is continuous. We denote $`\lambda =p_{}^2`$. Solving the scattering problem for the $`\delta `$-like potential one obtains the following set of solutions

$`\mathrm{\Phi }_p_{}^{(+)}(y)=e^{ip_{}y}{\displaystyle \frac{\mu }{\mu +ip_{}}}e^{ip_{}y},y<0,`$ (11)
$`{\displaystyle \frac{ip_{}}{\mu +ip_{}}}e^{ip_{}y},y>0,`$ (12)
$`\mathrm{\Phi }_p_{}^{()}(y)={\displaystyle \frac{ip_{}}{\mu +ip_{}}}e^{ip_{}y},y<0,`$ (13)
$`e^{ip_{}y}{\displaystyle \frac{\mu }{\mu +ip_{}}}e^{ip_{}y},y>0.`$ (14)
The complete set of modes consists of two types of solutions. The first type are solutions describing a black hole attached to the brane which can freely propagate only along it:

$$\mathrm{\Phi }_𝐩_{}^{(0)}(X)=\frac{e^{i\stackrel{~}{\omega }t}}{\sqrt{2\stackrel{~}{\omega }}(2\pi )^{(N1)/2}}\mathrm{\Phi }_0(y)e^{i𝐩_{}𝐱_{}}$$
(15)
where $`\stackrel{~}{\omega }^2=\stackrel{~}{M}^2+p_{}^2`$ and $`\stackrel{~}{M}^2=M^2\mu ^2`$. The second type of modes are bulk modes of the form

$$\mathrm{\Phi }_𝐏^{(\pm )}(X)=\frac{e^{i\omega t}}{\sqrt{2\omega }(2\pi )^{N/2}}\mathrm{\Phi }_p_{}^{(\pm )}(y)e^{i𝐩_{}𝐱_{}}$$
(16)
where $`\omega ^2=M^2+p_{}^2+p_{}^2`$.

The field operator decomposition takes the form

$`\widehat{\mathrm{\Phi }}(X)`$ $`={\displaystyle }d^{N1}p_{}[\mathrm{\Phi }_𝐩_{}^{(0)}(X)\widehat{B}(𝐩_{})+\mathrm{h}.\mathrm{c}.]`$ (18)
$`+{\displaystyle \underset{\pm }{}}{\displaystyle }d^N𝐏[\mathrm{\Phi }_𝐏^{(\pm )}(X)\widehat{A}_\pm (𝐏)+\mathrm{h}.\mathrm{c}.].`$
For the scalar massless field we shall use the decomposition (3). This means that we neglect possible interaction of scalar quanta with the brane.

The amplitude of probability $`A_{JK,I}`$ of the particle (“black hole”) transition from the initial state $`I`$ to the final state $`J`$ with emission of a massless quantum $`K`$ is $`A_{JK,I}^{off}=i𝐏_J,𝐊|W_{\text{int}}|𝐏_I,`$ where $`W_{\text{int}}`$ is given by (4). We choose as the initial state $`|I`$ a state of the black hole at rest at the brane $`|I=\widehat{B}^{}(𝐩_{}=0)|0`$. We are interested in those final states of a black hole when as a result of the recoil it leaves the brane and moves in the bulk space, i.e. $`|J,K=\widehat{A}_\pm ^{}(𝐏)\widehat{a}^{}(𝐊)|0.`$

Thus, we have

$`A_{JK,I\pm }^{off}`$ $`=i\lambda _{IJ}{\displaystyle \frac{2^{3/2}}{(2\pi )^{(N1)/2}}}(\stackrel{~}{M}_I\omega _{𝐏_J}\omega )^{1/2}`$ (20)
$`\delta ^{N1}(𝐩_{}^{}{}_{J}{}^{}+𝐤_{})\delta (\stackrel{~}{M}_I\omega _{𝐏_J}\omega _k)C_\pm ,`$
where $`C_\pm =𝑑y\mathrm{\Phi }^{(0)}(y)e^{ik_{}y}\mathrm{\Phi }_{p_J}^{(\pm )}(y)`$.

The total probability per unit time of the black hole emission which results in the recoil taking the black hole away from the brane is

$$w_{off}=\frac{(2\pi )^{N1}}{\mathrm{\Delta }tV_{N1}}\underset{J}{}d^N𝐏_J𝑑𝐊|A_{JK,I}^{off}|^2.$$
(21)
Performing integrations using (9) and the fact that the main contribution to the integrals comes from the low frequency modes (the high frequency ones are suppressed by a thermal factor) give the following result for $`w_{off}`$ in $`N=4`$:

$$w_{off}(\nu )=\frac{\mu }{8\pi ^2\nu }_0^{\mathrm{}}𝑑\chi \frac{\chi ^2(\sqrt{\chi ^2+\nu ^2}\nu )}{\sqrt{\chi ^2+\nu ^2}}\frac{1}{\mathrm{exp}(\chi )1}.$$

in terms of dimensionless variables $`\chi =ak`$ and $`\nu =2\mu a=8\sqrt{\frac{2\pi }{3}}\mu \sqrt{G_{}\stackrel{~}{M}},`$ where $`a=4\sqrt{\frac{2\pi }{3}}\sqrt{G_{}\stackrel{~}{M}}`$ and $`k=\sqrt{k_{}^2+k_{}^2}`$ is the absolute value of the total momentum of the emitted quantum $`K`$. Also, $`\stackrel{~}{M}_I=\stackrel{~}{M}`$.

Calculation of the probability that the black hole remains on the brane is analogous to the previous calculation. The amplitude of probability $`A_{JK,I}`$ for the particle (“black hole”) to stay on the brane after emitting a massless quantum $`K`$ is $`A_{JK,I}^{on}=i𝐏_J,𝐊|W_{\text{int}}|𝐏_I,`$ where $`W_{\text{int}}`$ is again given by (4). We choose as the initial state $`|I`$ a state of the black hole at rest at the brane, $`|I=\widehat{B}^{}(𝐩_{}=0)|0.`$ We are interested in those final states of a black hole when as a result of the recoil it remains on the brane, i.e. $`|J,K=\widehat{B}^{}(𝐩_{}0)\widehat{a}^{}(𝐊)|0.`$

Repeating calculations we obtain (for $`N=4`$):

$$w_{on}(\nu )=\frac{8\mu }{\pi }_0^{\mathrm{}}𝑑\chi \frac{\chi ^2}{\sqrt{\chi ^2+\nu ^2}}\frac{1}{\mathrm{exp}(\chi )1}$$
(22)
in the same dimensionless variables as for $`w_{off}`$.

It is easy to see that the sum $`w=w_{off}(\nu )+w_{on}(\nu )`$ does not depend on $`\nu `$. In fact $`w`$ coincides with the total probability of emission of a massless field quantum by the 5-dimensional black hole.

$$w=_0^{\mathrm{}}𝑑\omega P(\omega |M),$$
(23)
where $`P(\omega |M)`$ is given by (8). The plots of the functions $`w_{off}(\nu )/w`$ and $`w_{on}(\nu )/w`$ are shown at Fig. 1. Analysis shows that, for large $`\nu `$ (or $`\mu `$), the probability $`w_{off}`$ falls off as $`1/\nu `$, while for small $`\nu `$ (or $`\mu `$) the (normalized) probability $`w_{off}`$ goes to $`1`$.

In literature, the process of evaporation of mini black holes in brane world models is well studied. The pattern of such a black hole decay is markedly different from any other standard model event. There exist very detailed calculations estimating the energy spectrum and ratio between emitted particles (leptons, fotons, hadrons etc.) . It is also claimed that, because of very little missing energy, the determination of the mass and the temperature of the black hole may lead to a test of Hawking’s radiation. The recoil effect discussed above may change some of these predictions. Certainly the most important observable effect of a black hole recoil is a suddenly disrupted evaporation and local non-conservation of energy.

We developed a phenomenological model for description of the recoil effect. This model contains an important parameter $`\mu `$ which play the role of the chemical potential. In the general case, $`\mu `$ depends on the mass of a black hole $`M`$ and the tension $`\sigma `$ of the brane, $`\mu =\mu (M,\sigma )`$. Unfortunately, to determine this dependence is not an easy task. One can expect that in the limit $`\sigma 0`$, that is for a test brane, $`\mu 0`$. In this case, it is very likely that the black hole leaves the brane as soon as emits first quanta with non-zero bulk momentum (see Fig. 1).

We can also estimate $`\mu `$ for small $`\sigma `$ as follows. Consider two different states: first, a brane with a black hole of radius $`R_0`$, and the second, when the same black hole is out of the brane. The second configuration has extra energy $`\mathrm{\Delta }E\sigma R_0^3`$ (for 1 extra dimension). One can identify $`\mathrm{\Delta }E`$ with $`M\stackrel{~}{M}`$. This gives $`\mu ^22M\mathrm{\Delta }E,`$ (see eq. (15)) or $`\mu \sigma ^{1/2}R_0^{5/2}\sigma ^{1/2}M_0^{5/4}.`$

In the other limit of infinitely heavy brane, or a brane with $`Z_2`$ symmetry, the process of a black hole leaving the brane reminds to a black hole splitting into two symmetric black holes in the “mirror” space. Classically this process is forbidden in a higher dimensional space-time for the same reason as in $`(3+1)`$-dimensional space-time in connection with non-decreasing property of the entropy. In the presence of cosmological constant, such an effect may become possible as a tunneling process. These arguments show that in this case $`\mu \mathrm{}`$ or is exponentially large, and the recoil effect is suppressed. This feature could help in distinguishing between the two different scenarios of compact and infinite extra dimensions. Also, if the general conclusion that the recoil effect may be important for branes of small tension is correct, it opens an interesting possibility of using the experiments with decay of mini black holes to put restrictions on the brane tension.

The above order of magnitude estimates of the parameter $`\mu `$ do not follow from the exact calculations and therefore further investigation is required***Our attention was drown by Don Page who pointed out that more detailed analysis shows that the estimate for $`\mu `$ given above is quite valid in the case of the brane of a co-dimension $`3`$ and higher (three or more extra spatial dimensions). For co-dimensions $`1`$ and $`2`$ result might depend on a regime in which we extract the black hole, i.e. whether it is an adiabatic process or not..

Acknowledgments: The authors are grateful to Don Page and Glenn Starkman for stimulating discussions. This work was partly supported by the Natural Sciences and Engineering Research Council of Canada. The authors are grateful to the Killam Trust for its financial support.


text:
# Taylor and Lyubeznik Resolutions via Gröbner Bases

## 1 The Taylor and the Lyubeznik Resolution

Let $`=\{m_1,\mathrm{},m_r\}𝒫=𝕜[x_1,\mathrm{},x_n]`$ be a finite set of monomials. Taylor  constructed in her Ph.D. thesis an explicit free resolution of the monomial ideal $`𝒥=`$. The associated complex consists essentially of an exterior algebra and a differential defined via the least common multiples of subsets of $``$.

Let $`𝒱`$ be some $`r`$-dimensional $`𝕜`$-vector space with the basis $`\{v_1,\mathrm{},v_r\}`$. If $`𝐤=(k_1,\mathrm{},k_q)`$ is a sequence of integers with $`1k_1<k_2<\mathrm{}<k_qr`$, we set $`m_𝐤=\mathrm{lcm}(m_{k_1},\mathrm{},m_{k_q})`$. The $`𝒫`$-module $`𝒯_q=𝒫\mathrm{\Lambda }^q𝒱`$ is then freely generated by all wedge products $`v_𝐤=v_{k_1}\mathrm{}v_{k_q}`$. Finally, we introduce on the algebra $`𝒯=𝒫\mathrm{\Lambda }𝒱`$ the following $`𝒫`$-linear differential $`\delta `$:

$$\delta v_𝐤=\underset{\mathrm{}=1}{\overset{q}{}}(1)^\mathrm{}1\frac{m_𝐤}{m_𝐤_{\mathrm{}}}v_𝐤_{\mathrm{}},$$
(1)
where $`𝐤_{\mathrm{}}`$ denotes the sequence $`𝐤`$ with the entry $`k_{\mathrm{}}`$ removed. Obviously, the differential $`\delta `$ respects the grading of $`𝒯`$ by the form degree, as it maps the component $`𝒯_q`$ into $`𝒯_{q1}`$ (however, in general $`\delta `$ does not respect the natural *bi*grading of $`𝒯`$ given by $`𝒯_{rq}=𝒫_r\mathrm{\Lambda }^q𝒱`$).

One can show that $`(𝒯,\delta )`$ is a complex representing a free resolution of the ideal $`𝒥_0=`$. Obviously, $`\delta v_i=m_i`$ and the length of the resolution is given by the number $`r`$ of monomials. This implies immediately that the resolution is rarely minimal.111Several characterisations of the case that $`𝒯`$ defines a minimal resolution have been given by Fröberg . Note that the ordering of the monomials $`m_i`$ in the set $``$ has no real influence on the result: the arising resolutions are trivially isomorphic.

Lyubeznik  proved later in his Ph.D. thesis that in fact already a subcomplex $`𝒯`$ defines a free resolution of $`𝒥_0`$. Let $`𝐤`$ again be an integer sequence; we denote for $`1i<r`$ by $`𝐤_{>i}`$ the subsequence of all entries $`k_j>i`$. If we eliminate from the basis of the Taylor complex $`𝒯`$ all generators $`v_𝐤`$ where for at least one $`1i<r`$ the monomial $`m_i`$ divides $`m_{𝐤_{>i}}`$, then the remaining part $``$ is still a complex defining a resolution of $`𝒥`$.

Here the ordering of the monomials $`m_i`$ is crucial; in general, for different orderings different eliminations will be possible. As the Taylor complex is essentially independent of the orderings, one also obtains a free subresolution of $`𝒯`$ via a “reverse” form of the Lyubeznik approach. Namely, we define $`𝐤_{<i}`$ as the subsequence of all entries $`k_j<i`$ and then eliminate all generators $`v_𝐤`$ where for at least one $`1i<r`$ the monomial $`m_i`$ divides $`m_{𝐤_{<i}}`$.

Both resolutions are of considerable interest in homological algebra . Fröberg  constructed an explicit *contracting homotopy* for the Taylor complex that also restricts to the Lyubeznik subcomplex, i. e. a $`𝕜`$-linear map $`\psi :𝒯_q𝒯_{q+1}`$ such that $`\delta \psi +\psi \delta =1`$. Given a term $`x^\mu v_𝐤T_q`$, let $`\iota =\iota (x^\mu v_𝐤)`$ be the minimal value for $`i`$ such that $`m_ix^\mu m_𝐤`$. Then we define

$$\psi (x^\mu v_𝐤)=[\iota <k_1]\frac{x^\mu m_𝐤}{m_{(\iota ,𝐤)}}v_{(\iota ,𝐤)}$$
(2)
where $`(\iota ,𝐤)`$ denotes the sequence $`(\iota ,k_1,\mathrm{},k_q)`$ and $`[]`$ is the Kronecker-Iverson symbol  which is $`1`$, if the contained condition is true and $`0`$ otherwise.

## 2 Gröbner Bases and Syzygies

Gröbner bases  are an important tool in computational algebra and have been introduced in the Ph.D. thesis of Buchberger . If $`𝒥`$ is an ideal in the polynomial ring $`𝒫=𝕜[x_1,\mathrm{},x_n]`$, then a finite set $`𝒢𝒥`$ is a *Gröbner basis* of the ideal $`𝒥`$ for a term order $``$, if the leading term $`\mathrm{lt}_{}f`$ of any polynomial $`f𝒥`$ is divisible by the leading term $`\mathrm{lt}_{}g`$ of a generator $`g𝒢`$. If we write $`\mathrm{lt}_{}𝒥=\{\mathrm{lt}_{}ff𝒥\}`$ for the monomial ideal generated by the leading terms of all the elements of $`𝒥`$, then we may express this defining condition concisely as $`\mathrm{lt}_{}𝒢=\mathrm{lt}_{}𝒥`$.

If (and only if) the set $`𝒢`$ is a Gröbner basis of the ideal $`𝒥`$ for the term order $``$, then every polynomial $`f𝒥`$ possesses a so-called *standard representation* $`f=_{g𝒢}P_gg`$ where all the polynomials $`P_g𝒫`$ satisfy $`\mathrm{lt}_{}(P_gg)\mathrm{lt}_{}f`$. Of course, this representation is not unique, as one may add arbitrary syzygies. More generally, every polynomial $`f𝒫`$ may be written (with the help of the so-called *division algorithm*) in the form

$$f=\underset{g𝒢}{}P_gg+\widehat{f}$$
(3)
where no term of $`\widehat{f}`$ is contained in $`\mathrm{lt}_{}𝒥`$. The polynomial $`\widehat{f}`$ is called the *normal form* of $`f`$ with respect to $`𝒢`$. One can show that $`\widehat{f}`$ is uniquely defined, if and only if $`𝒢`$ is a Gröbner basis.

A central concept in the theory of Gröbner bases is that of an *$`S`$-polynomial* (the $`S`$ stands for syzygy). Given two polynomials $`f_1,f_2𝒫`$, we define their $`S`$-polynomial $`S_{}(f_1,f_2)`$ as follows. Let $`m_i=\mathrm{lt}_{}f_i`$ be the leading term of $`f_i`$ and set $`m_{12}=\mathrm{lcm}(m_1,m_2)`$. Then

$$S_{}(f_1,f_2)=\frac{m_{12}}{\mathrm{lc}_{}(f_1)m_1}f_1\frac{m_{12}}{\mathrm{lc}_{}(f_2)m_2}f_2$$
(4)
where $`\mathrm{lc}_{}(f_i)`$ denotes the leading coefficient of $`f_i`$. An important criterion for a set $`𝒢`$ to be a Gröbner basis of the ideal $`𝒢`$ is that for all $`g_1,g_2𝒢`$ the normal form of the $`S`$-polynomial $`S_{}(g_1,g_2)`$ vanishes.

All these notions generalise trivially to submodules of free $`𝒫`$-modules. We consider elements of a free $`𝒫`$-module of rank $`m`$ as $`m`$-dimensional vectors with polynomial entries. The $`S`$-polynomial is then defined to be zero, if the two leading terms $`\mathrm{lt}_{}𝐟_1`$ and $`\mathrm{lt}_{}𝐟_2`$ belong to different components.

Schreyer  proved in his diploma thesis that the standard representations of the $`S`$-polynomials lead not only to a generating set of the first syzygy module but in fact again to a Gröbner basis with respect to a special term order $`_𝒢`$ induced by the basis $`𝒢=\{g_1,\mathrm{},g_r\}`$: let $`\{𝐞_1,\mathrm{},𝐞_r\}`$ denote the standard basis of a free $`𝒫`$-module whose rank is $`|𝒢|=r`$; then we define for arbitrary monomials $`s,t𝒫`$ that $`s𝐞_\alpha _𝒢t𝐞_\beta `$, if either $`\mathrm{lt}_{}(sg_\alpha )\mathrm{lt}_{}(tg_\beta )`$ or both $`\mathrm{lt}_{}(sg_\alpha )=\mathrm{lt}_{}(tg_\beta )`$ and $`\beta <\alpha `$.

Let $`𝒢=\{g_1,\mathrm{},g_r\}`$ and $`m_i=\mathrm{lt}_{}g_i`$. Assume that the standard representation of the $`S`$-polynomial $`S_{}(g_i,g_j)`$ is given by $`S_{}(g_i,g_j)=_{k=1}^rP_{ijk}g_k`$. Then we set again $`m_{ij}=\mathrm{lcm}(m_i,m_j)`$ and define the syzygy

$$𝐒_{ij}=\frac{m_{ij}}{\mathrm{lc}_{}(g_i)m_i}𝐞_i\frac{m_{ij}}{\mathrm{lc}_{}(g_j)m_j}𝐞_j\underset{k=1}{\overset{r}{}}P_{ijk}𝐞_k𝒫^r.$$
(5)
By the *Schreyer theorem*, the set $`\mathrm{\Sigma }_𝒢=\{𝐒_{ij}1i<jr\}`$ is a Gröbner basis of the syzygy module $`\mathrm{Syz}(𝒢)`$ with respect to the term order $`_𝒢`$. We also introduce the syzygy $`\stackrel{~}{𝐒}_{ij}=\frac{m_{ij}}{m_i}𝐞_i\frac{m_{ij}}{m_j}𝐞_j`$ of the leading terms of $`g_i`$ and $`g_j`$. As any monomial set is trivially a Gröbner basis of the ideal it generates, we conclude that the set $`\stackrel{~}{\mathrm{\Sigma }}_𝒢=\{\stackrel{~}{𝐒}_{ij}1i<jr\}`$ is a Gröbner basis of the syzygy module $`\mathrm{Syz}(\mathrm{lt}_{}𝒢)`$ with respect to the term order $`_𝒢`$.

*Buchberger’s chain criterion*  asserts that certain $`S`$-polynomials may be ignored in the above mentioned criterion for a Gröbner basis. It is based on the following observation which will turn out to be crucial for the Lyubeznik resolution. Let $`𝒮\mathrm{\Sigma }_𝒢`$ and assume that (i) the set $`\stackrel{~}{𝒮}=\{\stackrel{~}{𝐒}_{ij}𝐒_{ij}𝒮\}`$ generates the syzygy module $`\mathrm{Syz}(\mathrm{lt}_{}𝒢)`$, (ii) $`\stackrel{~}{𝒮}`$ contains the three syzygies $`\stackrel{~}{𝐒}_{ij}`$, $`\stackrel{~}{𝐒}_{ik}`$, $`\stackrel{~}{𝐒}_{jk}`$, and (ii) the monomial $`m_i`$ divides $`m_{jk}`$. Then the set $`\stackrel{~}{𝒮}\{\stackrel{~}{𝐒}_{jk}\}`$ still generates $`\mathrm{Syz}(\mathrm{lt}_{}𝒢)`$ and the set $`𝒮\{𝐒_{jk}\}`$ still generates $`\mathrm{Syz}(𝒢)`$.

## 3 Taylor Resolution via Schreyer Theorem

Our goal is now to show that the Taylor resolution can be constructed via repeated application of the Schreyer theorem. The decisive point will be to define an appropriate ordering of the generators in each Gröbner basis.

As a first step, we introduce on the free polynomial module $`𝒯_q`$ defined in Sect. 1 two term orders $`_q`$ and $`_q^r`$ as follows. We define on the space of all ascending integer sequences a “lexicographic” order: we set $`𝐤<𝐥`$, if for $`j=\mathrm{min}\{ik_i\mathrm{}_i\}`$ the inequality $`k_j<\mathrm{}_j`$ holds. For $`_0=_0^r`$ we choose an arbitrary term order on $`𝒫`$; it will turn out that everything we do in the sequel is independent of this choice. Then we define recursively for two sequences $`𝐤`$ and $`𝐥`$ of length $`q+1`$ and two monomials $`s,t𝒫`$ that $`su_𝐤_{q+1}tu_𝐥`$, if either $`\mathrm{lt}__q(s\delta u_𝐤)_q\mathrm{lt}__q(t\delta u_𝐥)`$ or both $`\mathrm{lt}__q(s\delta u_𝐤)=\mathrm{lt}__q(t\delta u_𝐥)`$ and $`𝐤<𝐥`$. For the “reverse” term order $`_{q+1}^r`$ the last condition is replaced by $`𝐤>𝐥`$

###### Lemma 3.1.

If $`𝐤`$ is a sequence of length $`q`$ with $`1qr`$, then

$$\frac{m_𝐤}{m_{𝐤_q}}v_{𝐤_q}_{q1}\mathrm{}_{q1}\frac{m_𝐤}{m_{𝐤_1}}v_{𝐤_1}$$
(6)
and hence the leading term of $`\delta v_𝐤`$ is given by

$$\mathrm{lt}_{_{q1}}(\delta v_𝐤)=\frac{m_𝐤}{m_{𝐤_1}}v_{𝐤_1}.$$
(7)
For the reverse order $`_{q1}^r`$ we obtain $`\frac{m_𝐤}{m_{𝐤_1}}v_{𝐤_1}_{q1}^r\mathrm{}_{q1}^r\frac{m_𝐤}{m_{𝐤_q}}v_{𝐤_q}`$ and thus $`\mathrm{lt}_{_{q1}^r}(\delta v_𝐤)=\frac{m_𝐤}{m_{𝐤_q}}v_{𝐤_q}`$.

###### Proof 3.2.

We proceed by induction. For $`q=1`$ the assertion is trivial. For $`q=2`$ we must compare the two terms $`\frac{m_𝐤}{m_{𝐤_1}}v_{𝐤_1}=\frac{m_𝐤}{m_{k_2}}v_{k_2}`$ and $`\frac{m_𝐤}{m_{𝐤_2}}v_{𝐤_2}=\frac{m_𝐤}{m_{k_1}}v_{k_1}`$. As $`\delta v_i=m_i`$, we find that $`\frac{m_𝐤}{m_{k_1}}\delta v_{k_1}=\frac{m_𝐤}{m_{k_2}}\delta v_{k_2}=m_𝐤`$. By the definition of the term order $`_1`$ this implies that $`\frac{m_𝐤}{m_{k_2}}v_{k_2}_1\frac{m_𝐤}{m_{k_1}}v_{k_1}`$ as $`k_1<k_2`$ (independent of the choice of the order $`_0`$ as claimed above).

Now assume that the lemma holds for all sequences of length less than $`q`$. We must compare the terms $`\frac{m_𝐤}{m_𝐤_{\mathrm{}}}v_𝐤_{\mathrm{}}`$ with $`1\mathrm{}q`$. This requires to determine the leading term of $`\frac{m_𝐤}{m_𝐤_{\mathrm{}}}\delta v_𝐤_{\mathrm{}}`$ with respect to $`_{q2}`$. By our induction hypothesis, we obtain for $`\mathrm{}=1`$ the term $`\frac{m_𝐤}{m_{𝐤_{1,2}}}v_{𝐤_{1,2}}`$ and for $`\mathrm{}>1`$ the term $`\frac{m_𝐤}{m_{𝐤_{1,\mathrm{}}}}v_{𝐤_{1,\mathrm{}}}`$. Thus the values $`\mathrm{}=1`$ and $`\mathrm{}=2`$ yield both the same term and, as obviously $`𝐤_2<𝐤_1`$, we find $`\frac{m_𝐤}{m_{𝐤_2}}v_{𝐤_2}_{q1}\frac{m_𝐤}{m_{𝐤_1}}v_{𝐤_1}`$.

In order to compare the terms for the other possible values of $`\mathrm{}`$, we must descend recursively. At the next lower form degree we find that $`\mathrm{}=2`$ and $`\mathrm{}=3`$ yield the same term, so that by the definition of our term order, the one for $`\mathrm{}=2`$ is the greater one. Continuing until degree one we obtain (6).

The proof for the reverse term order $`_{q1}^r`$ proceeds completely analogously. This time at form degree $`q^{}`$ the terms for $`\mathrm{}=q^{}`$ and $`\mathrm{}=q^{}1`$ coincide and by definition of the order the one for $`\mathrm{}=q^{}`$ is greater.

Now that we know the leading terms of the elements $`\delta v_𝐤`$, the next step is to show that with respect to both introduced term orders the set

$$\mathrm{\Delta }_q=\{\delta v_𝐤𝐤=(k_1,\mathrm{},k_{q+1})\}$$
(8)
is a Gröbner basis of the submodule $`𝒥_q`$ it generates in $`𝒯_q`$. Note that we have $`𝒥_q=\delta (𝒯_{q+1})`$ because of the $`𝒫`$-linearity of $`\delta `$.

###### Lemma 3.3.

Let $`𝐤`$ be an ascending integer sequence of length $`q`$ with $`0q<r`$ and $`i,j`$ two further integers with $`1i<j<k_1`$. Then the syzygy induced by the $`S`$-polynomial $`𝐒__q(\delta v_{(i,𝐤)},\delta v_{(j,𝐤)})`$ is

$$𝐒_{(j,𝐤),(i,𝐤)}=\delta v_{(i,j,𝐤)}.$$
(9)
Similarly, if $`i,j`$ are two integers with $`k_q<i<jr`$, then the syzygy induced by the $`S`$-polynomial $`𝐒_{_q^r}(\delta v_{(𝐤,i)},\delta v_{(𝐤,j)})`$ is

$$𝐒_{(𝐤,i),(𝐤,j)}=(1)^{q+1}\delta v_{(𝐤,i,j)}.$$
(10)
###### Proof 3.4.

We prove the assertion only for $`_q`$, as the proof for $`_q^r`$ proceeds again completely analogously. The sign in (10) stems from the fact that there the sequence is manipulated at its end and the sign of the last summand in (1) depends on the length of the sequence.

In order to simplify the notation, we write $`𝐢=(i,𝐤)`$, $`𝐣=(j,𝐤)`$ and, finally, $`\overline{𝐤}=(i,j,𝐤)`$. As $`(𝒯,\delta )`$ is a complex, obviously $`\delta ^2v_{\overline{𝐤}}=0`$ and, by the $`𝒫`$-linearity of $`\delta `$, we find that

$$\underset{\mathrm{}=1}{\overset{q+2}{}}(1)^\mathrm{}1\frac{m_{\overline{𝐤}}}{m_{\overline{𝐤}_{\mathrm{}}}}\delta v_{\overline{𝐤}_{\mathrm{}}}=0.$$
(11)
Thus $`\delta v_{\overline{𝐤}}\mathrm{Syz}(\mathrm{\Delta }_q)`$. On the other hand, by definition of an $`S`$-polynomial and Lemma 3.1, $`𝐒__q(\delta v_𝐣,\delta v_𝐢)=\frac{m_{\overline{𝐤}}}{m_𝐣}\delta v_𝐣\frac{m_{\overline{𝐤}}}{m_𝐢}\delta v_𝐢`$. Comparing with (11), we see that these are just the first two summands. Thus we are done, if we can show that the remaining terms of (11) define a standard representation of $`𝐒__q(\delta v_𝐣,\delta v_𝐢)`$.

$`S`$-polynomials are defined such that the leading terms of the two summands cancel in the subtraction. Hence in order to find the leading term of our $`S`$-polynomial we must compare the second largest term in each summand. A straightforward computation shows that applying $`\delta `$ yields in each case the same leading term. Hence we obtain

$$\mathrm{lt}__q\left(𝐒__q(\delta v_𝐢,\delta v_𝐣)\right)=\frac{m_{\overline{𝐤}}}{m_{(j,𝐤_1)}}v_{(j,𝐤_1)}$$
(12)
and there only remains to show that for all values $`3\mathrm{}q+2`$ the relation $`\mathrm{lt}__q\left(\frac{m_{\overline{𝐤}}}{m_{\overline{𝐤}_{\mathrm{}}}}\delta v_{\overline{𝐤}_{\mathrm{}}}\right)_q\frac{m_{\overline{𝐤}}}{m_{(j,𝐤_1)}}v_{(j,𝐤_1)}`$ holds. This is straightforward, as Lemma 3.1 implies $`\mathrm{lt}__q\left(\frac{m_{\overline{𝐤}}}{m_{\overline{𝐤}_{\mathrm{}}}}\delta v_{\overline{𝐤}_{\mathrm{}}}\right)=\frac{m_{\overline{𝐤}}}{m_{(j,𝐤_{\mathrm{}})}}v_{(j,𝐤_{\mathrm{}})}`$. Applying $`\delta `$ and taking the leading term gives immediately the desired result. Now the lemma follows from the definition of the syzygy $`𝐒_{𝐢,𝐣}`$.

###### Proposition 3.5.

For every $`q`$ with $`0qr`$, the set $`\mathrm{\Delta }_q`$ is a Gröbner basis both for $`_q`$ and for $`_q^r`$ of the submodule $`𝒥_q`$.

###### Proof 3.6.

This proposition is a corollary to the above mentioned Schreyer theorem. We proceed again by induction. For $`q=0`$, the assertion is trivial, as $`\mathrm{\Delta }_0=`$ and any monomial set is a Gröbner basis of the ideal generated by it for every term order.

Let us assume that the proposition holds for $`q1`$. In order to invoke the Schreyer theorem we must define an ordering of the elements $`\delta v_𝐤\mathrm{\Delta }_q`$. Two fairly natural choices are to order them either ascending or descending by the index $`𝐤`$ (using the above defined lexicographic ordering of integer sequences). It is easy to see that the term order $`_{\mathrm{\Delta }_{q1}}`$ used in the Schreyer theorem is in the first case $`_q^r`$ and in the second case $`_q`$. The assertion is now a trivial consequence of Schreyer’s theorem and the Lemmata 3.1 and 3.3.

As an immediate corollary we arrive finally at the following theorem.

###### Theorem 3.7.

The Taylor resolution can be obtained by repeatedly applying the Schreyer theorem, if at each step the generators are ordered in either of the two ways described in the proof above.

## 4 Lyubeznik Resolution and Buchberger Chain Criterion

The Gröbner basis of the syzygy module obtained via the Schreyer theorem is in general not reduced. A number of generators may be eliminated by applying the Buchberger chain criterion. We show now that this allows us to derive the Lyubeznik subcomplex $`𝒯`$.

###### Proposition 4.1.

Assume that for some $`1i<r`$ and an integer sequence $`𝐤`$ of length $`q`$ the monomial $`m_i`$ divides $`m_{𝐤_{>i}}`$. Then the set $`\mathrm{\Delta }_q\{\delta v_𝐤\}`$ is still a Gröbner basis of the submodule $`𝒥_q`$ for the term order $`_q`$.

###### Proof 4.2.

Suppose $`m_i`$ divides $`m_{𝐤_{>i}}`$. We first assume that $`𝐤=𝐤_{>i}`$, i. e. $`i<k_1`$. The case $`q=1`$ is trivial: the Buchberger chain criterion implies that the syzygy $`𝐒_{k_1,k_2}`$ corresponding to the $`S`$-polynomial of $`m_{k_1}`$ and $`m_{k_2}`$ is not needed to generate the syzygy module $`\mathrm{Syz}()`$. By Lemma 3.3, $`𝐒_{k_1,k_2}=\delta v_𝐤`$ and thus $`\mathrm{\Delta }_1\{\delta v_𝐤\}`$ is still a Gröbner basis.

For $`q>2`$ we consider the three elements $`\delta v_{𝐤_1},\delta v_{𝐤_2},\delta v_{(i,𝐤_{1,2})}\mathrm{\Delta }_{q1}`$. According to Lemma 3.1, all three leading terms are multiples of $`v_{𝐤_{1,2}}`$; the coefficients are $`\frac{m_{𝐤_1}}{m_{𝐤_{1,2}}}`$, $`\frac{m_{𝐤_2}}{m_{𝐤_{1,2}}}`$ and $`\frac{m_{(i,𝐤_{1,2})}}{m_{𝐤_{1,2}}}`$, respectively. Our assumption $`m_im_𝐤`$ implies that the least common multiple of the first two is divisible by the third. Thus we can invoke the Buchberger chain criterion and obtain our assertion, as $`𝐒_{𝐤_1,𝐤_2}=\delta v_𝐤`$ according to Lemma 3.3.

If $`𝐤𝐤_{>i}`$, then we may eliminate at an earlier stage the generator $`\delta v_{𝐤_{>i}}`$. The generator $`\delta v_𝐤`$ arises in our construction of the Taylor resolution by repeated application of the Schreyer theorem only as the result of chains of syzygies starting with one induced by an $`S`$-polynomial involving $`\delta v_{𝐤_{>i}}`$. As the latter one may be eliminated, $`\delta v_𝐤`$ is not needed either.

###### Proposition 4.3.

Assume that for some $`1i<r`$ and an integer sequence $`𝐤`$ of length $`q`$ the monomial $`m_i`$ divides $`m_{𝐤_{<i}}`$. Then the set $`\mathrm{\Delta }_q\{\delta v_𝐤\}`$ is still a Gröbner basis of the submodule $`𝒥_q`$ for the term order $`_q^r`$.

###### Proof 4.4.

Completely analogous to the previous proposition.

###### Theorem 4.5.

The (reverse) Lyubeznik resolution arises from the Taylor resolution by repeated application of the Buchberger chain criterion.

Note that in general we do not invoke all possible instances of the Buchberger chain criterion for deriving the Lyubeznik resolution. This follows already from the trivial fact that the chain criterion is independent of the ordering of the monomials in the original set $``$ whereas the Lyubeznik criterion for the elimination of generators of $`𝒯`$ is not.

## 5 Contracting Homotopies and Normal Forms

The contracting homotopy $`\psi `$ defined by (2) also possesses an interesting interpretation in terms of our Gröbner bases $`\mathrm{\Delta }_q`$.

###### Lemma 5.1.

We have $`\psi (x^\mu v_𝐤)=0`$, if and only if $`x^\mu v_𝐤\mathrm{lt}__q𝒥_q`$. If, however, $`x^\mu v_𝐤\mathrm{lt}__q𝒥_q`$, then $`\psi (x^\mu v_𝐤)=x^\nu v_{(\iota ,𝐤)}`$ where $`\iota `$ is the minimal value of $`i`$ such that $`\mathrm{lt}__q\delta v_{(i,𝐤)}x^\mu v_𝐤`$ and $`\nu `$ is chosen such that $`\mathrm{lt}__q(x^\nu \delta v_{(\iota ,𝐤)})=x^\alpha v_𝐤`$.

###### Proof 5.2.

Let us first assume that in Fröberg’s definition $`\iota (x^\mu v_𝐤)k_1`$ so that $`\psi (x^\mu v_𝐤)=0`$. According to Lemma 3.1, the leading term of $`\delta v_𝐥`$ with respect to the term order $`_q`$ only lies in the component generated by $`v_𝐤`$, if $`𝐥=(i,𝐤)`$ for some $`1i<k_1`$. Thus we have $`x^\mu v_𝐤\mathrm{lt}__q𝒥_q`$, if and only if an exponent vector $`\nu `$ exists such that $`x^\nu m_{(i,𝐤)}=x^\alpha m_𝐤`$. But by the definition of the function $`\iota `$, the term $`m_{(i,𝐤)}`$ does not divide $`x^\alpha m_𝐤`$ for any $`i<k_1`$.

Now let us assume that $`\iota =\iota (x^\mu v_𝐤)<k_1`$. Then it follows again from Lemma 3.1 that $`\mathrm{lt}__q\delta v_{(\iota ,𝐤)}=\frac{m_{(\iota ,𝐤)}}{m_𝐤}v_𝐤`$. By the definition of $`\iota `$, we have $`m_{(\iota ,𝐤)}x^\mu m_𝐤`$ and hence a unique exponent vector $`\nu `$ exists with $`\mathrm{lt}__q(x^\nu \delta v_{(\iota ,𝐤)})=x^\alpha v_𝐤`$. It is trivial that $`\iota `$ is the smallest value with this property.

As a trivial corollary of this result we find that the restriction of the contracting homotopy $`\psi `$ to the $`𝕜`$-vector space generated by the terms in $`\mathrm{lt}__q𝒥_q`$ is injective. Probably of more interest is the following observation.

###### Theorem 5.3.

The map $`\psi \delta :𝒯_q𝒯_q`$ yields the normal form with respect to the Gröbner basis $`\mathrm{\Delta }_q`$ and the map $`\delta \psi =1\psi \delta `$ is a projector on $`𝒥_q`$.

###### Proof 5.4.

Let $`v𝒯_q`$ be an arbitrary element. Applying the division algorithm with respect to the Gröbner basis $`\mathrm{\Delta }_q`$ of $`𝒥_q`$ yields according to (3) a representation $`v=_{|𝐤|=q+1}\delta (P_𝐤v_𝐤)+\widehat{v}`$ where $`P_𝐤𝒫`$ are some polynomials and where $`\widehat{v}`$ is the normal form of $`v`$ with respect to $`\mathrm{\Delta }_q`$. Recall that the normal form is unique (in contrast to the coefficients $`P_𝐤`$) and that it consists only of terms *not* contained in $`\mathrm{lt}__q𝒥_q`$.

Exploiting Lemma 5.1 and that $`\psi `$ is a contracting homotopy, we find

$$\psi (v)=\underset{|𝐤|=q+1}{}\psi \delta (P_𝐤v_𝐤)=\underset{|𝐤|=q+1}{}\delta \psi (P_𝐤v_𝐤)+\underset{|𝐤|=q+1}{}P_𝐤v_𝐤.$$
(13)
This implies immediately $`\delta \psi (v)=_{|𝐤|=q+1}\delta (P_𝐤v_𝐤)`$ and thus $`\psi \delta (v)=\widehat{v}`$.

In fact, we may extend this idea to a general principle for the construction of contracting homotopies in complexes over the polynomial ring $`𝒫`$ where Gröbner bases for the images of the differential are known.

###### Theorem 5.5.

Let $`(𝒞,\delta )`$ be a (not necessarily finite) exact complex of free polynomial modules with a $`𝒫`$-linear differential $`\delta :𝒞_q𝒞_{q1}`$. Assume that for all degrees $`q`$ a Gröbner basis of the submodule $`\delta (𝒞_q)`$ is known. Thus every element $`u𝒞_q`$ may be written in the form $`u=\delta v+\widehat{u}`$ where $`\widehat{u}`$ is the unique normal form of $`u`$ with respect to the Gröbner basis of $`\delta (𝒞_q)`$. Then the map $`\psi :𝒞_q𝒞_{q+1}`$ defined by $`\psi (u)=\widehat{v}`$ where $`\widehat{v}`$ is the unique normal form of $`v`$ with respect to the Gröbner basis of $`\delta (𝒞_{q+1})`$ is a contracting homotopy of $`(𝒞,\delta )`$ satisfying $`\psi ^2=0`$.

###### Proof 5.6.

We must first show that $`\psi `$ is well-defined. But this is trivial: if $`v`$ and $`v^{}`$ are two elements of $`𝒞_{q+1}`$ such that $`\delta v=\delta v^{}`$, then $`v=v^{}+\delta w`$ by the exactness of $`(𝒞,\delta )`$ and thus $`\widehat{v}=\widehat{v}^{}`$. Then we must prove that $`\psi \delta +\delta \psi =\mathrm{𝟙}`$. Again this is very simple, as, by definition of $`\psi `$, we find $`\delta \psi (u)=\delta \widehat{v}=\delta v`$ and $`\psi \delta (u)=\widehat{u}`$. Hence $`(\psi \delta +\delta \psi )(u)=\delta v+\widehat{u}=u`$ as required. The relation $`\psi ^2=0`$ follows trivially from the definition.

It follows from Theorem 5.3 that Fröberg’s contracting homotopy is precisely the homotopy arising from this principle applied to the Gröbner bases $`\mathrm{\Delta }_q`$ with respect to the term orders $`_q`$, although it appears to be non-trivial (or at least rather tedious) to directly derive the explicit expression (2).

We may also introduce a “reverse” contracting homotopy $`\psi _r`$ as follows. For a given term $`x^\mu v_𝐤𝒯_q`$ let $`\iota =\iota (x^\mu v_𝐤)`$ be the maximal value for $`i`$ such that $`m_ix^\mu m_𝐤`$ and define

$$\psi _r(x^\mu v_𝐤)=[\iota >k_q]\frac{x^\mu m_𝐤}{m_{(𝐤,\iota )}}v_{(𝐤,\iota )}.$$
(14)
This corresponds to applying Theorem 5.5 to the Gröbner bases $`\mathrm{\Delta }_q`$ with respect to the “reverse” term orders $`_q^r`$. We leave the obvious details like the “reverse” form of Lemma 5.1 to the reader.

Finally, we consider the restriction of the map $`\psi `$ to the Lyubeznik complex $``$. From its definition (2), it is not completely obvious that $`\psi ()`$ and thus that $`\psi `$ is a contracting homotopy for $``$, too; in fact, this was proven only very recently . Taking our approach, this becomes a simple corollary to Proposition 4.1 and Theorem 5.5.

###### Corollary 5.7.

The map $`\psi `$ defined by (2) is a contracting homotopy of the Lyubeznik complex $``$.

###### Proof 5.8.

The subset $`\mathrm{\Delta }_q^{}=\{\delta (v_𝐤)v_𝐤_{q+1}\}\mathrm{\Delta }_q`$ is, by Proposition 4.1, still a Gröbner basis of the ideal generated by $`\mathrm{\Delta }_q`$. Thus applying Theorem 5.5 yields exactly the same contracting homotopy as for the full Taylor complex $`𝒯`$. This immediately implies that $`\psi ()`$.

## 6 Strong Deformation Retracts

Barnes and Lambe  introduced the notion of a *splitting homotopy* of a chain complex $`(𝒞,\delta )`$ over a ring $``$. This is a graded $``$-module homomorphism $`\varphi :𝒞𝒞`$ such that (i) $`\varphi (𝒞_q)𝒞_{q+1}`$ for all $`q`$, (ii) $`\varphi ^2=0`$, and (iii) $`\varphi \delta \varphi =\varphi `$. Such a map leads immediately to a *strong deformation retract*

(15)
where $`\pi =1\delta \varphi \varphi \delta `$, $`𝒮=\pi (𝒞)𝒞`$ and $`\iota `$ is the inclusion map. Indeed, it is easy to see that our assumptions imply $`\pi ^2=\pi `$ and one easily checks that $`\pi \iota =\mathrm{𝟙}_𝒞`$ and $`\iota \pi =\pi `$. One can show that any strong deformation retract arises this way.

We are interested in the special case that $`𝒥𝒫`$ is a polynomial ideal and the chain complex $`(𝒞,\delta )`$ defines a free resolution of $`𝒥`$, i. e.

$$\mathrm{}𝒞_q\stackrel{\delta }{}𝒞_{q1}\mathrm{}𝒞_0\stackrel{ϵ}{}𝒫/𝒥0$$
(16)
is an exact sequence of free $`𝒫`$-module. Here we assume for simplicity that $`𝒞_0𝒫`$ and $`ϵ`$ is the canonical projection. Obviously, both the Taylor and the Lyubeznik resolution (or more generally any resolution constructed via Schreyer’s theorem) is of this form. In such a situation, strong deformation retracts allow us to construct smaller resolutions .

It is trivial to see that any contracting homotopy $`\psi `$ satisfying $`\psi ^2=0`$ is also a splitting homotopy. Thus, if the assumptions of Theorem 5.5 are satisfied, then the map $`\psi `$ defined in it implies via the isomorphism $`𝒞_0/\delta _1(𝒞_1)𝒫/𝒥`$ a strong deformation retract

(17)
where the projection $`ϵ`$ is extended to $`𝒞`$ by setting it zero outside of $`𝒞_0`$ and where the map $`c`$ yields the canonical representative of each equivalence class with respect to the Gröbner basis of $`\delta _1(𝒞_1)`$.

However, the retract (17) is not very interesting, as the left hand side is not really a resolution anymore. We show now how the contracting homotopy $`\psi `$ of Theorem 5.5 may be used to obtain another splitting homotopy $`\varphi `$. For this construction we generalise a homotopy found by Johansson et al.  (Proposition 3.9) which yields the Lyubeznik from the Taylor resolution.

Let the vectors $`𝐞_\alpha ^{(q)}`$ with $`1\alpha dim𝒞_q`$ form a basis of the free module $`𝒞_q`$. Thus in the case of the Taylor resolution we may use the vectors $`v_𝐤`$ with $`|𝐤|=q`$. Then we define inductively a map $`f:𝒞𝒞`$ by setting $`f(1)=1`$,

$$f(𝐞_\alpha ^{(q)})=\psi \left(f(\delta 𝐞_\alpha ^{(q)})\right)$$
(18)
and extending $`𝒫`$-linearly to the whole complex $`𝒞`$. The idea behind this definition may be conveniently expressed in the following lemma.

###### Lemma 6.1.

Let $`\mathrm{\Delta }_q`$ be the Gröbner basis of $`\delta (𝒞_{q+1})`$ and assume that we have $`𝐞_\alpha ^{(q)}\mathrm{lt}_{}\mathrm{\Delta }_q`$ for all $`1\alpha dim𝒞_q`$ and all $`q0`$. Then $`f`$ is the identity map.

###### Proof 6.2.

Since $`f(1)=1`$, we find that $`f(𝐞_\alpha ^{(1)})=\psi \delta (𝐞_\alpha ^{(1)})`$. By definition of the contracting homotopy $`\psi `$, this means that $`f(𝐞_\alpha ^{(1)})`$ is the normal form of $`𝐞_\alpha ^{(1)}`$ with respect to $`\mathrm{\Delta }_1`$. If $`𝐞_\alpha ^{(1)}\mathrm{lt}_{}\mathrm{\Delta }_1`$, then this normal form is again $`𝐞_\alpha ^{(1)}`$. Now the assertion follows by induction.

Note that $`𝐞_\alpha ^{(q)}\mathrm{lt}_{}\mathrm{\Delta }_q`$ for some $`\alpha `$ and $`q`$ obviously implies that (16) is not the minimal resolution. The map $`f`$ projects to a subcomplex $`𝒮𝒞`$ by eliminating all generators that appear in the leading ideals $`\mathrm{lt}_{}\mathrm{\Delta }_q`$. Thus if $`f`$ is not the identity map, we obtain a smaller resolution that is closer to the minimal one.

Above we showed how a suitable projection $`\pi :𝒞𝒮`$ is obtained from a splitting homotopy $`\varphi `$. Now we have found a projection $`f`$ and would like to get a suitable splitting homotopy $`\varphi `$. As we know a contracting homotopy for our complex, this is easily accomplished. We set $`\varphi (u)=0`$ for $`u𝒞_0`$. If we know $`\varphi `$ restricted to $`𝒞_{q1}`$, we can extend it to $`𝒞_q`$ by solving the “differential” equation $`\delta \left(\varphi (u)\right)=u\varphi \delta (u)f(u)`$. If we set $`v=u\varphi \delta (u)f(u)`$, then obviously $`\delta (v)=0`$ and we have $`\delta \psi (v)=v`$. Thus a possible solution is $`\varphi (u)=\psi (v)`$. This leads to the following result.

###### Theorem 6.3.

Let the map $`\varphi :𝒞𝒞`$ be defined inductively by setting $`\varphi (u)=0`$ for $`u𝒞_0`$ and

$$\varphi (u)=\psi \left(u\varphi (\delta u)f(u)\right)$$
(19)
for $`u𝒞_q`$ with $`q>0`$. Then $`\varphi `$ is a splitting homotopy of the complex $`(𝒞,\delta )`$ and we have a strong deformation retract

(20)
where again $`\iota `$ is the inclusion map.

###### Proof 6.4.

We have $`\psi ^2=0`$ by Theorem 5.5 and this implies at once $`\varphi ^2=0`$. The relation $`\varphi \delta \varphi =\varphi `$ follows by a simple computation from the fact that $`\psi `$ is a contracting homotopy and again that $`\psi ^2=0`$.

It is now easy to see that applying this construction to the Taylor complex leads immediately to the Lyubeznik complex. Indeed, assume that $`m_im_𝐤`$ with $`i<k_1`$; then by Lemma 3.1 we find

$$\mathrm{lt}__q\delta v_{(i,𝐤)}=\frac{m_{(i,𝐤)}}{m_𝐤}v_𝐤=v_𝐤.$$
(21)
Thus the basis vector $`v_𝐤`$ is not in image of $`f`$. But $`m_im_𝐤`$ with $`i<k_1`$ is just Lyubeznik’s condition for redundant generators in the Taylor resolution. Obviously, the converse holds, too: if $`v_𝐤\mathrm{lt}__q\mathrm{\Delta }_q`$, then there exists an $`i<k_1`$ such that $`m_{(i,𝐤)}=m_𝐤`$ which is equivalent to $`m_im_𝐤`$.

## 7 Conclusions

We have demonstrated that both the Taylor and the Lyubeznik resolution are directly derivable from the theory of Gröbner bases. The Taylor resolution is a syzygy resolution obtained by applying the Schreyer theorem on a Gröbner basis for the syzygy module. The Lyubeznik subresolution arises by invoking some instances of the Buchberger chain criterion.

Möller , Mora and Möller  studied in a series of articles the Taylor resolution and discussed strategies to obtain smaller resolutions from it. One of them lead to the Lyubeznik resolution. Most (if not all) of their reduction strategies may be homologically interpreted as splitting homotopies.222This observation is due to Larry Lambe.

The essential point in the proof of Proposition 3.5 that the sets $`\mathrm{\Delta }_q`$ are in fact Gröbner bases of the images of the differential $`\delta `$ was to find the right ordering of the generators. Actually, we found two natural orderings on the bases $`v_𝐤`$ that both lead to the Taylor resolution.

The Schreyer theorem is often used to provide a simple proof of the Hilbert syzygy theorem that every ideal in $`𝒫=𝕜[x_1,\mathrm{},x_n]`$ possesses a free resolution of length at most $`n`$ (see e. g. ). Here yet another ordering of the generators is used. Obviously, the length of the Taylor resolution is in general much larger, as it is given by the number $`s`$ of monomials in $``$. Thus in this respect our orderings based on the integer sequences labelling the generators are not “good”. This is the price to be payed for the fact that the differential of the Taylor resolution has such a simple explicit representation which makes it very useful in theoretical considerations.

Theorems 5.5 and 6.3 demonstrate that the contracting homotopy for the Taylor complex found by Fröberg  and the splitting homotopy of Johansson et al.  leading to the Lyubeznik resolution, respectively, are not something particular but actually emerge from general principles applicable to any complex of free polynomial modules. Both theorems are not really surprising. One of the main tasks of a Gröbner basis of an ideal $`𝒥`$ is to distinguish a unique representative in each equivalence class in $`𝒫/𝒥`$ (this was the problem studied by Buchberger ); a contracting homotopy does something fairly similar. Hence a relation between the two concepts has to be expected.

The splitting homotopy constructed in Theorem 6.3 removes only obstructions to the minimality of the resolution sitting in the leading terms of the Gröbner basis of $`\delta (𝒞_q)`$. Another explicit resolution of monomial ideals was recently derived with the help of Pommaret bases . While the construction yields automatically a Gröbner basis of each image $`\delta (𝒞_q)`$, obstructions to minimality never sit in their leading terms. Thus Theorem 6.3 yields only the identity map in this case.

## Acknowledgements

The author is indebted to Larry Lambe for introducing him to the Taylor and the Lyubeznik resolution. He also computed a number of useful examples with the help of his Axiom programs for these resolutions. This work has been financially supported by Deutsche Forschungsgemeinschaft and by INTAS (grant 99-1222).