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# Quasi-particle spectra of perovskites: Enhanced Coulomb correlations at surfaces

## I introduction

Strongly correlated materials are presently an active area of experimental and theoretical investigation imada ; georges . Angle-resolved photoemission spectroscopy in principle provides a complete map of the energy and momentum dependent quasi-particle states and has therefore been used to characterize the electronic properties of many fascinating systems. As a consequence of the finite escape depth of the emitted electron, however, photoemission spectra inevitably contain information on the electronic structure in the bulk and near the surface. Both the single- and many-particle features may depend on the distance from the surface. For example, even in the absence of any surface reconstruction the reduced coordination of surface atoms causes a characteristic oscillatory variation of the local density of states as a function of the layer index, with an appreciable effective band narrowing right at the surface kalkstein . In strongly correlated materials it is precisely the width and shape of this local density of states which, for a given set of on-site Coulomb and exchange energies, determine the details of the quasi-particle spectrum. Accordingly, the relative weights of the quasi-particle peak near the Fermi level and of the Hubbard bands may vary with distance from the surface. Additional effects can arise due to reconstruction of the lattice at the surface, due to more pronounced rotations or distortions of some of the atomic groups within the unit cell, surface phonons, and due to enhanced electron-electron interaction caused by less efficient surface screening processes.

Surface effects in photoemission from transition metal oxides have been observed in several systems. Fujioka et al. fujioka  studied SrRuO3 and noticed characteristic spectral variations caused by the frequency dependent mean free path of the photoelectron. A similar trend was found by Maiti et al. maiti00  for the series CaxLa1-xVO3. The latter data suggested the highly interesting situation of a metallic bulk coexisting with an insulating surface layer. Recently, Maiti et al. maiti  and Sekiyama et al. sekiyama  performed photoemission measurements on CaxSr1-xVO3 using a wide range of photon energies. These data also reveal striking effects associated with the varying amounts of bulk and surface contributions to the spectra. Typically, the valence bands in these systems consist of a coherent peak near $`E_F`$ derived from the partially filled transition metal $`t_{2g}`$ bands, and a satellite feature corresponding to the lower Hubbard band. Inverse photoemission spectra reveal an analogous Hubbard band above $`E_F`$. In the measurements cited above, the weight of the coherent peak diminishes for shorter escape depth, while the satellite features (the so-called incoherent peaks) become more intense. Photoemission spectra exhibiting a relatively larger surface contribution therefore are more strongly correlated than bulk spectra.

This explains the puzzling behavior seen in early photoemission work on CaxSr1-xVO3 aiura ; inoue95 ; morikawa  in which Ca doping caused a significant suppression of intensity near $`E_F`$ and therefore appeared to drive the system close to a Mott transition. These results were at odds with the metallic behavior found in various thermodynamic measurements independently of Ca concentration onada . Separating bulk and surface contributions by using different photon energies, Maiti et al. maiti  and Sekiyama et al. sekiyama  demonstrated that the bulk emission from SrVO3 and CaVO3 is quite similar, in agreement with the low-frequency bulk probes and recent theoretical work nekrasov . The surface spectra of both materials, however, are considerably more correlated.

A related example is Sr2RuO4 for which previous photoemission spectra seemed to contradict bulk de Haas-van Alphen measurements SrRuO1 . Recent experimental and theoretical work proved, however, that this discrepancy can be resolved by taking into account the lattice reconstruction at the surface of Sr2RuO4 which leads to significant changes in the photoemission spectra SrRuO2 .

To derive reliable information on bulk properties of strongly correlated systems using photoemission it clearly is desirable to identify single- and many-electron effects associated with the surface. In the present work we study these effects for three perovskite materials with widely different band fillings: the metallic compounds CaxSr1-xVO3 ($`d^1`$) and SrRuO3 ($`d^4`$), and the series CaxLa1-xVO3 which is insulating for $`x=0`$ ($`d^2`$), but metallic for $`x=0.5`$ ($`d^{1.5}`$). We evaluate the quasi-particle self-energy using the dynamical mean field theory based on the multi-orbital Monte Carlo method georges ; vollhardt ; pruschke . The important input in these many-body calculations is the layer dependent local density of states which we derive from a tight-binding scheme for semi-infinite systems kalkstein . We show that the surface leads to an effective narrowing of the density of states of those bands hybridizing mainly in atomic planes normal to the surface. As a result, correlation effects at the surface are more pronounced than in the bulk. Such a trend had first been predicted by Potthoff and Nolting potthoff  who studied the metal-insulator phase diagram for a semi-infinite simple cubic $`s`$ band at half filling. Here we calculate the self-energy for multi-band systems using realistic local densities of states for several cubic perovskite materials and find qualitative agreement with photoemission data fujioka ; maiti00 ; maiti ; sekiyama . Preliminary results on SrVO3 were published earlier lie03 .

This paper is organized as follows. In Section II we focus on the single-particle electronic properties of SrVO3 which is can be taken as representative of perovskite materials. In particular, we discuss the evaluation of the layer dependent local density of states for semi-infinite SrVO3. Section III provides the main elements of the calculation of the multi-orbital self-energy in the bulk and at the surface. The quasi-particle spectra of CaxSr1-xVO3, SrRuO3, and CaxLa1-xVO3 are presented in Section IV. Section V contains the summary.

## II Electronic Structure: SrVO3

In this section we discuss the bulk and surface electronic properties of SrVO3. This system can be considered as a prototype of a cubic perovskite material since its one-electron structure is relatively simple, with one $`d`$ electron per transition metal ion. The other systems can be qualitatively understood in terms of these properties by accounting for different occupations: $`d^4`$ for SrRuO3, and $`d^{2x}`$ for CaxLa1-xVO3.

Self-consistent electronic structure calculations for bulk SrVO3 within the local density approximation (LDA) takegahara  show that the conduction bands near the Fermi level consist of three degenerate $`t_{2g}`$ bands derived from V4+ ($`3d^1`$) ions. The filled O 2p bands are separated from the $`t_{2g}`$ levels by a gap of about 1 eV, and the cubic crystal field of the V-O octahedron shifts the V $`e_g`$ bands above the $`t_{2g}`$ bands. Because of the cubic symmetry, the $`t_{2g}`$ bands can be represented via a tight-binding Hamiltonian with diagonal elements

$`h_{xy,xy}(k)`$ $`=`$ $`e_d+t_0(c_x+c_y)+t_1c_xc_y`$ (1)
$`+[t_2+t_3(c_x+c_y)+t_4c_xc_y]c_z,`$
where $`c_i=2\mathrm{cos}(k_ia),i=x,y,z`$ and $`a`$ is the lattice constant. Cyclic permutations yield $`h_{xz,xz}(k)`$ and $`h_{yz,yz}(k)`$. The $`t_i`$ denote effective hopping integrals representing the V-O-V hybridization, where $`t_{0,2}`$, $`t_{1,3}`$, and $`t_4`$ specify the interaction between first, second and third neighbors, respectively. For symmetry reasons off-diagonal elements arise only between second and third nearest neighbors and are of the form $`h_{xy,xz}(k)=t_1^{}s_ys_zt_2^{}c_xs_ys_z`$, where $`s_i=2\mathrm{sin}(k_ia)`$, i.e., they vanish at the high-symmetry points. Since the coefficients $`t_{1,2}^{}`$ are very small we neglect these off-diagonal elements so that the energy bands are given by $`ϵ_i(k)=h_{i,i}(k)`$, with $`i=xy,xz,yz`$. The tight-binding parameters $`e_d`$ and $`t_0\mathrm{}t_4`$ can easily be found by fitting the LDA energies at high-symmetry points of the bulk Brillouin Zone.

Fig. 1 (a) shows the $`t_{2g}`$ bulk bands of SrVO3 along the main symmetry directions. The conduction bands in the cubic perovskite structure consist of three nearly non-hybridizing $`t_{2g}`$ bands. Each of these bands is approximately two-dimensional representing weakly coupled atomic planes. Typically, the inter-planar band width is about 20 times smaller than the intra-planar band width. To indicate the pronounced planar character of these bands we denote via solid lines the strong dispersion within the plane spanned by an orbital and by dashed lines the much weaker out-of-plane dispersion. According to this nearly two-dimensional electronic structure, the bulk density of states $`\rho _b(\omega )`$ exhibits the characteristic main peak related to the van Hove singularity at the X point of the Brillouin Zone. This is shown in Fig. 1 (b) where the bulk density of states is compared with the two-dimensional density obtained by setting the inter-planar hopping integrals $`t_{2,3,4}`$ equal to zero. The asymmetric shape of both distributions follows from the second-neighbor hopping terms $`t_1`$. The overall shape of the bulk density agrees well with the one obtained from LAPW calculations takegahara .

Note that as a result of the $`3d^1`$ configuration, the Fermi surface of SrVO3 consists of three nearly perfect intersecting cylinders containing the $`d_{xy}`$, $`d_{xz}`$ and $`d_{yz}`$ states. This peculiar shape was recently observed also in de Haas–van Alphen measurements of CaVO3 inoue02  in spite of pronounced orthorhombic distortions.

In the cubic environment, the three $`t_{2g}`$ bands have identical density of states. At the surface, the bulk degeneracy is lifted since only the $`d_{xy}`$ band exhibits strong dispersion within the plane of the surface (the $`z`$ direction specifies the surface normal) whereas the $`d_{xz}`$ and $`d_{yz}`$ bands disperse primarily within atomic planes perpendicular to the surface plane. Thus, the local density of states of the $`d_{xy}`$ band in the first layer is similar to the bulk density, while that of the $`d_{xz,yz}`$ bands is modified by the reduced coordination number in the $`z`$ direction. To evaluate these surface densities we use a Green’s function formalism kalkstein  for semi-infinite tight-binding systems.

Neglecting again the weak hybridization between $`t_{2g}`$ states, the local density of states of band $`ixy,xz,yz`$ is given by

$$\rho _{i,n}(\omega )=\frac{1}{\pi }\underset{k_{}}{}\mathrm{Im}G_{i,n}(k_{},\omega )$$
(2)
where $`n1`$ denotes the layer index and the Green’s function can be conveniently determined from the expression

$$G_{i,n}(k_{},\omega )=\frac{i}{\mu }\left[1+\left(\frac{i\mu +\mathrm{\Omega }}{2T_i}\right)^m\left(\frac{i\mu +\mathrm{\Omega }\mathrm{\Delta }}{i\mu \mathrm{\Omega }+\mathrm{\Delta }}\right)\right]$$
(3)
where $`m=2n2`$, $`\mu =(4T_i^2\mathrm{\Omega })^{1/2}`$ and $`\mathrm{\Omega }=\omega W_i`$. The parameter $`\mathrm{\Delta }`$ denotes a surface potential. $`W_i`$ and $`T_i`$ represent intra- and inter-planar contributions to the $`t_{2g}`$ band energies:

$`W_{xy}`$ $`=`$ $`e_d+t_0(c_x+c_y)+t_1c_xc_y`$
$`W_{xz}`$ $`=`$ $`e_d+t_0c_x+t_2c_y+t_3c_xc_y`$ (4)
$`W_{yz}`$ $`=`$ $`e_d+t_0c_y+t_2c_x+t_3c_xc_y`$
and

$`T_{xy}`$ $`=`$ $`t_2+t_3(c_x+c_y)+t_4c_xc_y`$
$`T_{xz}`$ $`=`$ $`t_0+t_1c_x+t_3c_y+t_4c_xc_y`$ (5)
$`T_{yz}`$ $`=`$ $`t_0+t_1c_y+t_3c_x+t_4c_xc_y.`$
How SrVO3 is terminated at the surface, especially the charge state of the V ions in the first layer, is not yet known. Thus, we assume all tight-binding parameters to coincide with those in the bulk. The surface potential is chosen to ensure charge neutrality (see below).

Fig. 2 compares the layer dependent local density of states $`\rho _{i,n}(\omega )`$ of the $`d_{xz,yz}`$ bands with the isotropic bulk density $`\rho _b(\omega )`$. The $`d_{xz,yz}`$ density in the first plane is seen to be less sharply peaked and more narrow than $`\rho _b(\omega )`$ although their total widths are identical. In particular, $`\rho _{xz,1}(\omega )`$ rises almost linearly below $`E_F`$ in contrast to the plateau-like shape of $`\rho _b(\omega )`$. Thus, the surface spectral weight is reduced at low and high frequencies and enhanced at intermediate frequencies. The local density of $`d_{xz,yz}`$ states in the deeper lying layers approaches the bulk density rather quickly, the main effect consisting in an oscillatory distortion of the spectral shape rather than any appreciable band narrowing. The rapid convergence towards the bulk density is to be expected because of the tight-binding character of the $`t_{2g}`$ bands resulting from the short range of the hopping integrals. The local density of the in-plane $`d_{xy}`$ states depends only weakly on the layer index and nearly coincides with the bulk density even in the first layer (see below).

It would of course be desirable to perform self-consistent electronic structure calculations for semi-infinite SrVO3 since they should provide a more accurate description of the density of states in the surface region. Nevertheless, we believe that the key effect discussed here within the simplified tight-binding approach, namely, the preferential band narrowing of the $`d_{xz,yz}`$ states, will hold quite generally.

The single particle properties of the remaining perovskite systems discussed in this work are closely related to those of SrVO3. They differ essentially by the degree of filling of the $`t_{2g}`$ bands, and by the deviation from cubic symmetry via orthorhombic distortions of the oxygen octahedra surrounding the transition metal ions. These distortions primarily broaden the van Hove singularity of the density of states but have only a minor effect on the overall width of the $`t_{2g}`$ bands mazin ; nekrasov . We discuss these differences in more detail in Section IV.

## III quasi-particle spectra

To analyze the experimental photoemission data we evaluate the quasi-particle spectra by taking into account local Coulomb interactions. According to the semi-infinite one-electron properties discussed above we are dealing with a non-isotropic system where two narrow $`d_{xz,yz}`$ bands interact with a wider $`d_{xy}`$ band. In the first atomic layer this difference in effective band width is most pronounced and it diminishes rapidly towards the interior of the system. This situation is reminiscent of the one in the layer perovskite Sr2RuO4, which essentially consists of Ru sheets containing two nearly one-dimensional $`d_{xz,yz}`$ bands interacting with a wide intra-planar $`d_{xy}`$ band. The peculiar interesting feature of the latter system is the fact the on-site Coulomb energy lies between the single-particle widths of the non-degenerate $`t_{2g}`$ bands: $`W_{xz,yz}<U<W_{xy}`$ liebsch . In the present case, on the other hand, the difference between the $`d_{xz,yz}`$ and $`d_{xy}`$ bands at the surface is less pronounced so that $`W_i<U`$ for all three bands. Nevertheless, since in the first layer the effective width of $`d_{xz,yz}`$ states is reduced, the effect of Coulomb correlations on the surface bands should be stronger than on the wider bulk bands.

The key quantity characterizing the effect of Coulomb correlations on quasi-particle spectra is the self-energy which we evaluate here using the dynamical mean field theory (DMFT) georges ; vollhardt ; pruschke . A full description of correlations near the surface would be exceedingly complicated since, in principle, it would require a mixed momentum/real space approach in order to handle the loss of translational symmetry normal to the surface. This could be accomplished using a cluster formalism in which the semi-infinite system is represented via a slab of finite thickness. Unfortunately, the planar character of the $`t_{2g}`$ states leads to a slowly convergent local density of $`d_{xz,yz}`$ states, with many spurious $`1/\sqrt{\omega }`$ van Hove singularities stemming from the quasi-one-dimensional hopping along atomic rows parallel to the surface. On the other hand, a cluster generalization of the DMFT is feasible today only for very small cluster size.

To achieve a qualitative understanding of correlations at SrVO3 surfaces we ignore the momentum variation of the self-energy and assume that, for a given layer, it depends only on the local density of states within that layer potthoff . Since we neglect the weak hybridization between $`t_{2g}`$ orbitals, the self-energy is diagonal in orbital space. To evaluate the self-energy elements $`\mathrm{\Sigma }_i(\omega )`$ we use the dynamical mean field approach, in which $`\mathrm{\Sigma }_i`$ is a functional of the bath Green’s function $`𝒢_i^1=G_i^1+\mathrm{\Sigma }_i`$, where the local $`G_i`$ is given by

$$G_i(i\omega _n)=_{\mathrm{}}^{\mathrm{}}𝑑\omega \frac{\rho _i(\omega )}{i\omega _n+\mu \mathrm{\Sigma }_i(i\omega _n)\omega }.$$
(6)
The Matsubara frequencies are denoted by $`\omega _n`$ and $`\mu `$ is the chemical potential. On-site Coulomb correlations are treated using the self-consistent multiband Quantum Monte Carlo (QMC) method (for a review, see Ref. georges ). The temperature of the simulation was 125 meV ($`\beta =8`$). Several runs using 64 imaginary time slices and $`10^5`$ Monte Carlo sweeps were carried out. The quasi-particle density of states $`N_i(\omega )=\mathrm{Im}G_i(\omega )/\pi `$ was obtained via maximum entropy reconstruction jarrell .

In principle, we are now faced with a set of coupled impurity problems, where the layer-dependent baths determine the self-energies of each atomic plane. This problem could be solved iteratively until self-consistency is achieved and a common chemical potential is found for the bulk and at the surface. Unfortunately, for multi-band systems this iteration procedure would be computationally extremely demanding and will be neglected here. On the other hand, previous work potthoff  showed that the self-energy is mainly governed by local Coulomb correlations and that further changes due to interlayer coupling are rather small. Our assumption of charge neutrality within the surface layer, and the fact that correlations in the bulk and at the surface do not differ substantially, most likely also reduce the importance of interlayer effects. The key layer dependent input in our QMC-DMFT calculation is therefore the one-electron local density of states. For a given set of local Coulomb and exchange energies the width and shape of this local density then determines the details of the quasi-particle spectrum.

## IV Results and Discussion

### IV.1 SrVO3

The layer dependent local density of states of SrVO3 shown in Fig. 1(b) is calculated in the absence of any surface potential. Thus, the occupation numbers also vary with layer index. However, since local Coulomb correlations are very sensitive to the degree of band filling, it seems appropriate to enforce charge neutrality by adjusting $`\mathrm{\Delta }`$ accordingly. Fig. 3 shows the resulting local density of states for the surface layer. Although the main peak now coincides more with the bulk van Hove singularity, the effective narrowing is similar to the one in Fig. 1(b). Note that the surface potential is sufficiently weak so that no surface states are split off below the band. Thus, the total band width is the same as in the bulk. No surface potential is needed for the $`d_{xy}`$ states since their local density is practically identical to the bulk $`t_{2g}`$ density.

Fig. 4 (a) shows the bulk quasi-particle density of states of SrVO3 for two Coulomb energies in the region where the Hubbard bands which are seen as satellites in photoemission begin to emerge: $`U=4.0`$ eV and $`4.3`$ eV. The exchange energy is $`J=0.7`$ eV zaanen . These results show that in the bulk $`U`$ must be larger than 4 eV to obtain the satellite observed in photoemission spectra maiti ; sekiyama . The peak near 2 eV above $`E_F`$ agrees with inverse photoemission data morikawa . Although for $`U=4`$ eV there is considerable correlation-induced band narrowing and an emerging satellite shoulder, the larger $`U`$ to yields an even narrower coherent feature near $`E_F`$, with the missing weight shifted to the lower and upper Hubbard bands.

Note that $`N_b(E_F)=\rho _b(E_F)`$ which follows (at $`T=0`$) from the local approximation implicit in the DMFT for isotropic systems pinning . The most recent photoemission data sekiyama  confirm this result. The bulk spectra shown in Fig. 4 (a) qualitatively agree with DMFT-LDA results for SrVO3 by Nekrasov et al. nekrasov  who employed somewhat larger values for $`U`$ and $`J`$. They are also consistent with previous spectra for the $`3d^1`$ perovskite LaxSr1-xTiO3 nekrasov00  which exhibits a similar $`t_{2g}`$ bulk density of states.

The surface quasi-particle spectra for SrVO3 are shown in Fig. 4 (b) and (c). The lower Hubbard peak of the $`d_{xz,yz}`$ states in (c) is clearly visible already for $`U=4`$ eV because of the narrower local density of states in the first layer. A larger $`U`$ shifts the satellite to higher binding energies. The comparison with the spectra shown in Fig. 4 (a) demonstrates that correlation effects for a fixed value of $`U`$ are stronger at the surface than in the bulk: The coherent peak near $`E_F`$ is narrower at the surface and the incoherent satellite feature is more pronounced than in the bulk, in agreement with experiment maiti ; sekiyama ; fujioka .

The surface quasi-particle density of $`d_{xy}`$ states in Fig. 4 (b) is intermediate between $`N_b(\omega )`$ and $`N_s(\omega )`$ for $`d_{xz,yz}`$. Although there is little single-electron hybridization between $`t_{2g}`$ bands, the local Coulomb interaction mixes them so that the $`d_{xy}`$ surface spectrum involves contributions arising from the more strongly correlated $`d_{xz,yz}`$ states. Another consequence of the anisotropic surface self-energy is the correlation-induced charge transfer between subbands liebsch . Here, we find that 0.06 electrons are shifted from the $`d_{xy}`$ to the $`d_{xz,yz}`$ bands. Also, the quasi-particle partial densities of states at $`E_F`$ do not need to coincide with the bare partial densities. The coupling between narrow and wide bands is a genuine multi-band effect and underlines the fact that single-particle bands in the presence of local Coulomb interactions cannot be considered independently.

For illustrative purposes we show in Fig. 4 (d) the analogous quasi-particle spectra for a hypothetical isotropic system whose density of states is given by the surface $`\rho _{xz,yz}`$. Evidently, correlation effects are slightly more pronounced than at the surface of SrVO3 where two such narrow bands interact with the wider $`d_{xy}`$ band. All spectra shown Fig. 4 are based on single-particle densities of identical total width but with progressively more orbital components exhibiting narrower spectral shape. Accordingly, the weight of the quasi-particle peak near $`E_F`$ decreases systematically and the upper and lower Hubbard bands become successively more intense.

Note that the quasi-particle spectra in Fig. 4 are highly asymmetric and that the gap between the central peak and the lower satellite appears at smaller $`U`$ than the upper gap. This behavior is a consequence of the asymmetric bulk and surface density of states, and of the low band filling in this system (1/6 per spin band). Thus, despite the typical overall 3-peak structure which is characteristic of many highly correlated quasi-particle distributions, their is a large degree of spectral detail which is characteristic of this particular material.

We also point out that the many-body reduction of the quasi-particle band width is very much larger than the surface-induced one-electron band narrowing. On the other hand, since the on-site Coulomb energy is not far from the critical value for a metal-insulator transition, the band narrowing substantially enhances the influence of correlations at the surface.

It would be interesting to perform angle-resolved photoemission measurements to determine the correlation-induced band narrowing of the SrVO3 $`t_{2g}`$ bands. For instance the energy at $`\overline{\mathrm{\Gamma }}`$ should be only a few tenths of an eV below $`E_F`$ instead of 1 eV as predicted by the LDA. Accordingly, the true $`t_{2g}`$ bands should be considerably flatter than the single-particle bands. Also, measurements using polarized light could help to separate correlation effects in the $`d_{xy}`$ and $`d_{xz,yz}`$ bands.

### IV.2 CaVO3

In striking contrast to thermodynamic measurements earlier photoemission data on CaxSr1-xVO3 aiura ; inoue95 ; morikawa  indicated considerably more pronounced correlations in CaVO3 than in SrVO3. These observations even led to speculations as to whether CaVO3 might be close to at Mott transition. However, recent photoemission measurements taken over a wide range of photon energies maiti ; sekiyama  demonstrated that this discrepancy can be resolved by carefully separating bulk and surface contributions to the spectra by using widely different photon energies. According to these results, the bulk emission from CaVO3 is quite similar to that from SrVO3, the CaVO3 spectra being only slightly more correlated. Thus, the new data are consistent with low-frequency bulk measurements.

While SrVO3 is a cubic perovskite with a V-O-V bond angle of $`180^o`$, the oxygen octahedra in CaVO3 are distorted, so that the V-O-V bond angle is reduced to $`162^o`$, implying a weaker indirect hopping between $`d`$ orbitals and a reduction of the $`d`$ electron band width. As the most recent LDA calculations for CaVO3 show nekrasov , this decrease in total band width amounts to only about 4 % (from 2.6 to 2.5 eV). A more striking consequence of the distortion is the considerable broadening of the van Hove singularity and the skewing of its spectral weight to lower frequencies. Similar results had been obtained in LDA calculations for SrRuO3 and CaRuO3 mazin , where orthorhombic distortions also cause a narrowing of the $`t_{2g}`$ bands and a broadening of the van Hove singularity. As the LDA-DMFT bulk calculations for CaVO3 by Nekrasov et al. nekrasov  show, these changes of the density of states lead to a small reduction of the quasi-particle peak near $`E_F`$ and to slightly more intense Hubbard bands compared to those in SrVO3, in agreement with the data.

Considering the enhancement of Coulomb correlations at the SrVO3 surface discussed in the previous section, and the fact that in the bulk CaVO3 is already somewhat more correlated than SrVO3, it is now plausible that correlation effects should be even stronger at the CaVO3 surface, as indeed observed. Since the local Coulomb energy is not far from the critical value for a metal-insulator transition, the tendency for enhanced surface correlations in CaVO3 should in fact be stronger than for SrVO3. This effect is entirely a consequence of the one-electron band narrowing of the $`d_{xz,yz}`$ subbands. Additional effects could be caused by surface reconstruction or by more pronounced tilting of oxygen octahedra at the CaVO3 surface which would lead to weaker in-plane hopping for the $`d_{xy}`$ bands. For a more detailed analysis it would be necessary to carry out electronic structure calculations for the CaVO3 surface in order to study orthorhombic distortions and possible reconstructions. In addition, theoretical estimates of a possible increase of $`U`$ at the surface due to reduced screening would be useful.

### IV.3 SrRuO3

The ruthenates with perovskite-based crystal structure have attracted considerable attention during the past years because of a variety of fascinating properties. SrRuO3 is the only known ferromagnetic metal among the $`4d`$ oxides, with a Curie temperature of 160 K. The one-electron density of states is similar to that of SrVO3 except for the $`d^4`$ occupancy of the Ru derived $`t_{2g}`$ bands mazin . In a perfect cubic system the Fermi level would nearly coincide with the van Hove singularity and the flat bands in this energy region. However, the oxygen octahedra in SrRuO3 are tilted by about $`8^o`$ which leads to a substantial broadening of the van Hove singularity. Nevertheless, the density of states near $`E_F`$ remains large, giving rise to a large Stoner parameter. Doping with Ca causes further tilting of the oxygen octahedra. As a result the density of states at $`E_F`$ is reduced even further and the magnetism is easily suppressed. The layered ruthenate Sr2RuO4 is a paramagnetic metal and is currently intensively studied because of its unconventional p-wave superconductivity below 1.5 K phystoday .

The unusual magnetic properties of the ruthenates have stimulated wide-ranging investigations of the correlation effects in these materials. Transport measurements kostic  as well as theoretical studies laad  on SrRuO3 seemed to suggest non-Fermi-liquid behavior. Nevertheless, recent transport data on highly ordered samples capogna  are consistent with Fermi-liquid theory, but demonstrate a remarkable sensitivity to thermal and impurity scattering.

Photoemission spectra on SrRuO3 fujioka  revealed marked spectral changes for different photon energies. At 1254 eV emission from the Ru $`4d`$ bands exhibits pronounced weight at $`E_F`$ and a maximum at about 1.5 eV binding energy. At 100 eV, on the other hand, the spectral weight at $`E_F`$ is much smaller, and the intensity then grows down to 2 eV binding energy. (The region farther below is dominated by O $`2p`$ emission.) Thus, the relatively more important surface contribution caused by the shorter escape depth of the photoelectron makes the spectrum appear more correlated than at energies governed by bulk emission.

To investigate correlations in the bulk and at the surface of SrRuO3 we have applied the approach discussed above to the case of $`d^4`$ occupancy of the $`t_{2g}`$ bands. For the case of cubic perovskite structure, i.e., neglecting the tilting of the O octahedra, the isotropic bulk density of states shown in Fig. 5 agrees qualitatively with results of LAPW calculations mazin . The local density of $`d_{xz,yz}`$ states in the first layer shows again the characteristic shift of weight from low and high frequencies to the intermediate range closer to $`E_F`$. The $`d_{xy}`$ surface density nearly coincides with the bulk $`t_{2g}`$ density.

Fig. 6 shows the quasi-particle spectra obtained from DMFT-QMC calculations for $`U=3.0`$ eV and $`J=0.2`$ eV. As in the case of SrVO3, there is a clear progression of correlation effects as we go from the isotropic bulk $`t_{2g}`$ spectra to the $`d_{xy}`$ and $`d_{xz,yz}`$ surface spectra. The hypothetical isotropic case based on the surface $`d_{xz,yz}`$ density (i.e., equating $`\rho _{xy}`$ with $`\rho _{xz,yz}`$), shown in Fig. 6 (d), is even more strongly correlated, with less spectral weight of the coherent feature near $`E_F`$ and accordingly larger upper and lower Hubbard bands. Again, all bare densities have the same total width. Thus, the differences between the bulk and surface quasi-particle spectra are entirely due to the different shapes of the densities. Note also that, in contrast to the results shown in Fig. 4 for SrVO3, $`N_{b,s}(E_F)<\rho _{b,s}(E_F)`$. This deviation is caused by the van Hove singularity at $`E_F`$ and our use of a rather high temperature (about 1450 K) in the QMC calculations.

The results shown in Fig. 6 provide a qualitative explanation for the experimentally observed shift of spectral weight towards the lower Hubbard peak near 1.5 eV binding energy upon lowering the photon energy from 1254 eV to 100 eV fujioka  and thereby enhancing the surface contribution to the photoemission spectra. Of course, as in the case of SrVO3, other surface effects, e.g., due to reconstruction, distortion of oxygen octahedra, etc., might also play a role and presumably would reduce not only the hopping between $`d_{xz,yz}`$ orbitals of neighboring layers but also between $`d_{xy}`$ states within the surface plane. These modifications of the electronic structure would lead to a further enhancement of surface correlation effects.

### IV.4 CaxLa1-xVO3

The perovskite series CaxLa1-xVO3 is very interesting in the context of surface versus bulk Coulomb correlations since LaVO3 ($`x=0`$) is a Mott insulator ($`d^2`$ occupancy) solovyev  which readily becomes metallic upon increasing the Ca concentration to $`x=0.5`$ ($`d^{1.5}`$ occupancy). Since doping with Ca leads to little structural changes and nearly constant Hubbard $`U`$ bocquet , the modifications of the electronic properties are almost entirely caused by the degree of band filling.

To investigate these effects, Maiti et al. maiti00  carried out photoemission measurements at Ca concentrations $`x=0.0\mathrm{}0.5`$ and using XPS and VUV photon energies to distinguish bulk and surface contributions. They observed not only the bulk Mott transition at about $`x=0.2`$, but in addition a surface Mott transition at a slightly larger value of $`x`$. Thus, these data suggest the coexistence of a metallic bulk with an insulating surface layer. This finding is in conflict with predictions potthoff  for the simple-cubic half-filled $`s`$ band, but it is not clear at present to what extent the theoretical results are applicable to multiband systems at arbitrary occupancies. Moreover, the calculations in Ref. potthoff  were done for a linearized version of the DMFT in which low- and high-frequency excitations within the $`s`$ band are essentially decoupled.

We have calculated the quasi-particle spectra of LaVO3 and Ca0.5La0.5VO3 within multi-band QMC-DMFT. The bulk density of states is assumed to be similar to the one for cubic SrVO3, except for the filling of the $`t_{2g}`$ bands. As shown in Fig. 7, the shape of the $`d_{xz,yz}`$ density in the surface layer differs for these two systems since we employ slightly different surface potentials in the semi-infinite tight-binding calculation to ensure charge neutrality at the surface. Qualitatively, however, the densities of both systems exhibit a similar shift of spectral weight from low and high frequencies to the intermediate energy range close to $`E_F`$. Thus, as a result of this effective narrowing of the local density of $`d_{xz,yz}`$ states we can expect a similar enhancement of surface correlation effects as discussed above for SrVO3 and SrRuO3.

Fig. 8 shows quasi-particle spectra for the bulk and surface layer of LaVO3 at Coulomb energies close to the metal-insulator transition. Since our QMC calculations are carried out at about 1450 K ($`\beta =8`$), the resulting coherent peak near $`E_F`$ obscures the gap between upper and lower Hubbard bands which would appear at low temperatures. Nevertheless, in view of the temperature dependence known from one-band systems georges ; bulla  the results in Fig. 8 (a) and (b) suggest a bulk Mott transition in the range $`U=4.5\mathrm{}5.0`$ eV. The surface spectra in Fig. 8 (c) and (d) demonstrate that correlation effects in the first layer are more pronounced than in the bulk, indicating that a gap might form at a slightly lower value of $`U`$. However, according to the photoemission experiments maiti00  LaVO3 is insulating in the bulk and at the surface. Thus, we may conclude that within our model $`U`$ should be about 5 eV.

As mentioned above, doping with Ca makes LaVO3 metallic, leading to rather different excitation spectra. This drastic change in electronic properties can be seen clearly in the different shapes of the imaginary-time Green’s function for LaVO3 and Ca0.5La0.5VO3, as shown in Fig. 9. (The value of $`G(\tau )`$ at $`\tau \beta /2`$ is representative of the weight of the quasi-particle peak at $`E_F`$, while $`G(\beta )`$ gives the occupancy and $`G(0)+G(\beta )=1`$ georges .) In the former case, already for $`U=4.5\mathrm{}5.0`$ eV there is little weight near $`\tau \beta /2`$, indicating the reduction of intensity near $`E_F`$. For $`x=0.5`$, however, even increasing $`U`$ to 6.0 eV hardly decreases $`G(\beta /2)`$. Thus, in the range of Coulomb energies where LaVO3 is clearly insulating, i.e., $`U5.0`$ eV, Ca0.5La0.5VO3 shows robust metallic behavior in the bulk and at the surface, the surface spectra being slightly more correlated than in the bulk. Only for $`U=6`$ eV the surface Green’s function for Ca0.5La0.5VO3 begins to show a new feature indicating an instability caused by very strong local correlations.

The calculations discussed above suggest that LaVO3 is an insulator while Ca0.5La0.5VO3 is a metal, in agreement experiment. To address the interesting question of separate Mott transitions in the bulk and at the surface, i.e., the possible coexistence of metallic bulk and insulating surface properties, it is necessary to examine the intermediate range of Ca doping concentrations, $`0.0<x<0.5`$, and to locate the critical region where the bulk has just become metallic while the surface is still insulating. This issue will be addressed in a subsequent publication.

## V conclusion

In summary, we have performed multiband QMC-DMFT quasi-particle calculations for several perovskite materials using realistic local densities of states in the bulk and at the surface. As a result of the planar nature of the $`t_{2g}`$ states, there is an appreciable effective narrowing of the local density of states in the first layer, even though its total width coincides with the one in the bulk. This band narrowing is entirely a consequence of the reduced atomic coordination at the surface and does not depend on the existence of extra surface states. Typically such states are due to split-off states below or above the main conduction band and would not necessarily contribute to the band narrowing. Other effects, however, which we have not included here, such as tilting or distortion of oxygen octahedra in the surface layer, might well lead to a further reduction of in-plane and/or out-of plane $`dd`$ hopping parameters and to additional band narrowing. We also note that the calculations discussed in the present work assume the same value for the Coulomb and exchange energies at the surface as in the bulk. In fact, reduced screening processes close to the surface could cause an increase of $`U`$ and thereby make surface correlations even more significant. Moreover, the termination of the perovskite surfaces, in particular, the charge state of the transition metal ions, should be investigated.

The main point of our work is that the effective narrowing of the surface local density of states leads to an enhancement of correlation effects compared to those in the bulk, in agreement with photoemission data on various systems. Since photoemission spectra always involve bulk as well as surface contributions, it is clearly important to identify the latter in order not to associate them erroneously with enhanced bulk correlations. The pronounced two-dimensional characteristics of $`d`$ states near $`E_F`$ is a common feature of many transition metal oxides. Thus, the surface-induced enhancement of correlation effects discussed in the present work should be a phenomenon observable in many materials.

We finally remark that all of the systems discussed in the present work have very similar, albeit highly asymmetric bulk densities of states. They differ primarily by the degree of band filling, i.e., by the position of the Fermi level with respect to the density of states features. Also, the surface densities of the out-of-plane subbands of the various systems are qualitatively similar. Nevertheless, even though the quasi-particle spectra for sufficiently large on-site Coulomb energies all exhibit the familiar three-peak structure, with a quasi-particle peak at $`E_F`$ and lower and upper Hubbard satellites, the positions, widths, asymmetric shapes and relative weights of these three peaks vary considerably for the different materials. To describe these variations which evidently reflect the original densities and band fillings, one would need at least 11 parameters (the total area integrates to unity), suggesting that even in the strong-correlation limit the spectra reveal a high degree of system-specific information concerning their electronic structure. Obviously, far greater complexity can be expected for non-cubic and magnetic materials. The adequate description of this complexity which lies at the root of many fascinating material properties underlines the tremendous progress that has been achieved by combining density functional theory and quantum impurity methods via the Dynamical Mean Field Theory.

Acknowledgments:

I like to thank A. Bringer for useful discussions and A.I. Lichtenstein for the QMC-DMFT code.


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# Prediction and formation mechanism of triaxial superdeformed nuclei for 𝐴∼80

## I Introduction

Usually, the shape of a deformed nucleus is supposed as a ellipsoid with small hexadecapole deformation. In nilsson model, the frequency of harmonic oscillator is described as

$$\omega _k=\omega _0[1\frac{2}{3}\epsilon _2\mathrm{cos}(\gamma +k\frac{2\pi }{3})],\mathrm{k}=1,2,3,$$
(1)
where $`\epsilon _2`$ is the quadrupole deformation parameter and $`\gamma `$ is the triaxial deformation parameter. Let the half axis of $`x`$, $`y`$, $`z`$ are $`a`$, $`b`$, $`c`$, respectively, then from $`a\omega _1=b\omega _2=c\omega _3`$, we get the relations between $`a`$, $`b`$, $`c`$ and $`\epsilon _2`$, $`\gamma `$:

$`\epsilon _2`$ $`=`$ $`{\displaystyle \frac{\sqrt{9(bc+ac2ab)^2+27(bcac)^2}}{2(ab+ac+bc)}},`$ (2)
$`\gamma `$ $`=`$ $`\mathrm{arctan}\left({\displaystyle \frac{\sqrt{3}(ba)}{a+b2ab/c}}\right),`$ (3)
and

$`a`$ $`=`$ $`Rf[\epsilon _2\mathrm{cos}\gamma +\sqrt{3}\epsilon _2\mathrm{sin}\gamma +3]^1,`$
$`b`$ $`=`$ $`Rf[\epsilon _2\mathrm{cos}\gamma \sqrt{3}\epsilon _2\mathrm{sin}\gamma +3]^1,`$ (4)
$`c`$ $`=`$ $`Rf[32\epsilon _2\mathrm{cos}\gamma ]^1,`$
here $`f=[2\epsilon _2^3\mathrm{cos}(3\gamma )9\epsilon _2^2+27]^{1/3}`$ and $`R`$ is the radius of a sphere whose volume is equal to the ellipsoid volume. For example, when $`a:b:c=1:1:2`$(axial ellipsoid), the $`\epsilon _2`$ and $`\gamma `$ will take the volume of $`0.6`$ and $`0^{}`$, respectively. Such nuclei, i.e., $`c:a2:1`$ and $`ab`$, is called axial superdeformed nuclei. While $`ab`$, the triaxial deformation $`\gamma `$ will not be zero. For instance, if $`a:b:c=3:4:6`$, then $`(\epsilon _2,\gamma )`$ will be $`(0.577,30^{})`$. Such nuclei which has large $`\gamma `$ deformation and large quadrupole deformation is called triaxial superdeformed (TSD) nuclei. From Eq.(3) we can see that $`\gamma `$ is sensitive to the difference of $`a`$ and $`b`$.

Until now, many data for axial superdeformed nuclei are accumulated but the data for triaxial superdeformed nuclei are quite few. Only five nuclei, 163Lu, 165Lu, 167Lu, 171Ta, 86Zr\[1-5\] were identified experimently to have triaxial superdeformation. the triaxial behavior of 163Lu has been further confirmed experimentally by the discovery of the wobbling mode od01 . However, the triaxiality of most these TSD nuclei can only be explained by the theoretical calculations. Among these five discovered TSD nuclei, four are located in $`A160`$ region and only one is in the $`A80`$ region. The prediction of triaxial superdeformed nuclei in $`A160`$ region has been done. From that work several other nuclei besides the four discovered, were predicted to have triaxial superdeformation for proton configuration $`[660]1/2`$. It is also pointed out that the shapes may co-existences for other curtain configurations and a nucleus may have triaxial superdeformation in different q.p. configurations.

The TSD nuclei in $`A80`$, 86Zr, was discovered in 1998. It does not seems like that TSD 86Zr is a accident appeared in the $`A80`$ region. Other TSD nuclei must exist in this region. In this paper, we attempt to give the prediction of the TSD nuclei near $`A80`$ by TRS (Total Routhian Surface) calculations and their formation mechanism . Section 2 includes brief description of the three-dimensional TRS theory which is used to determine the nuclear deformation; Section 3 includes the prediction of TSD nuclei in $`A80`$ region; Section 4 includes the discussion of the formation mechanism of the TSD nuclei; Section 5 gives a summary.

## II A brief description of the TRS model

The hamiltonian of quasi-particles moving in a quadrupole deformed potential rotating around the $`x`$-axis with a frequency $`\omega `$ may be written as

$$H^\omega =H_{\mathrm{s}.\mathrm{p}.}(\epsilon _2,\epsilon _4,\gamma )\lambda N+\mathrm{\Delta }(P+P^+)\omega J_x,$$
(5)
where $`H_{\mathrm{s}.\mathrm{p}.}`$ denotes the deformed hamiltonian of single particle motion, the second term on the right hand side is the chemical potential, the third term is the pairing interaction and the last term stands for the Coriolis forces. The modified-harmonic-oscillator (MHO) potential with the parameters $`\kappa `$ and $`\mu `$ for the mass region taken from Ref. is employed in the present calculation. The pairing-gap parameter is determined empirically by $`\mathrm{\Delta }=0.9\mathrm{\Delta }_{\mathrm{o}.\mathrm{e}.}`$, and $`\mathrm{\Delta }_{\mathrm{o}.\mathrm{e}.}`$ is taken from experimental odd-even mass difference . As an approximation, we did not take the deformation and rotation dependence of pairing into account.

The total routhian surface, namely the total energy in the rotating frame as a function of the $`\epsilon _2`$, $`\gamma `$, and $`\epsilon _4`$, of a $`(Z,N)`$ nucleus for a fixed quasi-particle configuration c.f. may be calculated by

$`E^{\mathrm{c}.\mathrm{f}.}(\epsilon _2,\epsilon _4,\gamma ;\omega )`$ $`=`$ $`E_{\mathrm{ld}}(\epsilon _2,\epsilon _4,\gamma )+E_{\mathrm{corr}}(\epsilon _2,\epsilon _4,\gamma ;\omega =0)`$ (6)
$`+E_{\mathrm{rot}}(\epsilon _2,\epsilon _4,\gamma ;\omega )+{\displaystyle \underset{i\mathrm{c}.\mathrm{f}.}{}}e_i^\omega (\epsilon _2,\epsilon _4,\gamma ),`$
Where $`E_{\mathrm{ld}}`$ is the liquid-drop model energy, $`E_{\mathrm{corr}}`$ is the quantal-effect correction to the energy, which includes both the shell and pairing corrections. The collective rotational energy $`E_{\mathrm{rot}}`$ may be calculated microscopically as the energy difference between the expectation values of $`H^\omega `$ with and without rotation, by using the wave function for the quasi-particle vacuum configuration. The last term of Eq.(2) is the sum of quasi-particle energies belonging to the configuration c.f., which generates the deformation drive. All of the term in Eq.(2) depend on the $`(Z,N)`$ numbers which are not written explicitly. The equilibrium deformations of nucleus may be calculated by minimizing the total routhian energy of Eq.(2) with respect to $`\epsilon _2`$, $`\epsilon _4`$, and $`\gamma `$. Here we put the hexadicapole deformation $`\epsilon _4`$ as a free parameter in order to get better results.

In the real process of minimizing the total routhian, we minimize the total routhian as a function of $`\epsilon _4`$ for each point $`(\epsilon _2,\gamma )`$ and get two surface $`E^{\mathrm{c}.\mathrm{f}.}(\epsilon _2,\gamma )`$ and $`\epsilon _4(\epsilon _2,\gamma )`$ first. Then from the surface of $`E^{\mathrm{c}.\mathrm{f}.}(\epsilon _2,\gamma )`$ we can find the minimum $`E_{\mathrm{min}}^{\mathrm{c}.\mathrm{f}.}`$ and the corresponding $`\epsilon _{2\mathrm{m}\mathrm{i}\mathrm{n}}`$ and $`\gamma _{\mathrm{min}}`$. From the $`\epsilon _4(\epsilon _2,\gamma )`$, $`\epsilon _{2\mathrm{m}\mathrm{i}\mathrm{n}}`$ and $`\gamma _{\mathrm{min}}`$, we may determine the value of $`\epsilon _{4\mathrm{min}}`$. From these steps above, we may find the equilibrium deformation $`\epsilon _{2\mathrm{min}}`$, $`\epsilon _{4\mathrm{min}}`$ and $`\gamma _{\mathrm{min}}`$ which possibly exists in the nucleus.

## III The prediction of the triaxial superdeformed nuclei

Before the calculation of $`A80`$ nuclei, the TRS method was checked and compared with the discovered TSD nuclei, 86Zr. Our calculated result, $`(\epsilon _2,\gamma )=(0.455,16.8)`$, is very coincident with the result in Ref. , indicating the reliability of the method for the $`A80`$ mass region.

In the following, the progress that used to determine the deformation of a nuclei will be described detailly with the example of 80Kr. From the fact that the $`\gamma `$-ray energy within a superdeformed bands in $`A80`$ is much higher than that in $`A160`$, we get that the superdeformed nuclei in $`A80`$ rotates much faster than that in $`A160`$ because the rotational frequency, $`\omega `$, is approximately the half of the $`\gamma `$ -ray energy. Thus, when we predict the shape of a nucleus in $`A80`$, the $`\omega `$ must be larger. In this paper, we fixed the $`\omega `$ as $`0.1\omega _0`$, where the $`\omega _0=41/\sqrt[3]{A}`$ MeV. In the three-dimensional calculation, the $`\epsilon _4`$ from $`0.04`$ to $`0.10`$ is divided to 11 points. The total routhian energy in each $`(\epsilon _2\mathrm{cos}(\gamma +30^{}),\epsilon _2\mathrm{sin}(\gamma +30^{}))`$ point will be minimized with respect to the corresponding 11 points. Fig.1(a) shows a contour plot of the total routhian surface in which each point corresponds to the same $`\omega `$ but different $`\epsilon _4`$. In the Fig.1(a), there is a local minimum marked by “+” which has the deformation $`(\epsilon _2,\gamma )=(0.393,28.8^{})`$. The hexadecapole parameter $`\epsilon _4`$, corresponding to the local minimum in Fig.1(a), is determined by Fig.1(b) which is the counter plot of $`\epsilon _4`$. The $`\epsilon _4`$ in each grid point in Fig.1(b) is got from the minimization of the total routhian against $`\epsilon _4`$. The symbol + in Fig.1(b) which corresponds to the minimum in Fig.1(a) has the $`\epsilon _4`$ as 0.030. Thus, the deformation of 80Kr at $`\omega =0.1\omega _0`$ has been determined as $`(\epsilon _2,\gamma ,\epsilon _4)=(0.393,28.8^{},0.030)`$. During the calculation, we do not add the quasi-particle energy (the last item in Eq.(6)) to the total routhian energy because for so high rotational frequency, one or two pairs of particle has been broken and it has been automatically included in the rotational energy part (see Sec.IV for details).

Following the step described above, we analyzed all of the $`\beta `$ stable even-even nuclei between $`70A90`$, totally 64 nuclei. The predicted TSD nuclei are listed on Table I. In this paper, we call the deformation with $`\epsilon _2>0.35`$ and $`10^{}\gamma 50^{}`$ as triaxial superdeformation. So, in Table 1, only the TSD nuclei under the deformation condition, $`\epsilon _2>0.35`$ and $`10^{}\gamma 50^{}`$, are listed.

The location of the predicted nuclei among the nuclei between $`70A90`$ is shown in Fig.2. In this figure, solid circles represent the predicted TSD nuclei, open circles axial SD nuclei, cross symbols the nuclei in which we did not find superdeformation. A obvious regular in this figure is that when $`N=42,44,46`$, most of the nuclei have superdeformation. Especially, for nuclei of $`N=44,46`$, most of them have triaxial superdeformation. Apparently, the neutron properties control the formation of axial superdeformation and triaxial superdeformation. How and why do the neutron properties control the formation mechanism of TSD nuclei?

## IV Formation mechanism of TSD nuclei in $`A80`$

In Fig.2, it is obvious that the neutron numbers of the most predicted TSD nuclei are 44 and 46. Only 90Mo is an exception. This phenomenon indicates that the neutron property governs the formation of TSD nuclei.

In order to discuss the mechanism detailly, the 80Kr, predicted to have triaxial superdeformation, is selected. According to the Eq.(6), most part of the total routhian energy, $`E_{\mathrm{rot}}`$, $`E_{\mathrm{shell}}`$, $`E_{\mathrm{pair}}`$ and $`E_{\mathrm{sum}}`$($`=`$ $`E_{\mathrm{rot}}+E_{\mathrm{shell}}+E_{\mathrm{pair}}`$) are plotted in Fig.3. Fig.3(a) and Fig.3(b) show the TRS elements of proton and neutron in 80Kr, respectively. The energy scale of the contour lines is 0.28MeV.

In Fig.3(a1), the surface of proton rotational energy is flat and the deformation of the local minimum is small. Therefore, the proton rotating energy cannot affect the formation of TSD shape. In Fig.3(a2), although the proton shell correction energy has two deep minimums, the proton pairing correction energy, shown in Fig.3(a3), has two high peeks near the minimum in Fig.3(a) and canceled the minimum of shell correction energy. The sum of the three type of energy, $`E_{\mathrm{sum}(\mathrm{p})}`$, shown in Fig.3(a4), is flat in the center part of the surface. This means that the proton properties in 80Kr is helpless to form TSD nuclei.

However, the neutron properties, shown in Fig.3(b), is different from Fig.3(a). The neutron rotational energy, shown in Fig.3(b1) decreases sharply with increasing large $`\epsilon _2`$ deformation and therefore has a strong driving effect towards large elongation deformation. In Fig.3(b2), the neutron shell correction has two minimums but were canceled by the pairing energy shown in Fig.3(b3). Thus, the driving force in large quadrupole deformation is remained. Summing the three neutron parts of total routhian energy, $`E_{\mathrm{sum}(\mathrm{n})}`$, we obtain Fig.3(b4). This figure is most similar to Fig.3(b1), having small driving effect to spherical deformation and large driving effect to large quadrupole deformation. This is very important for 80Kr to form TSD shape. Fig.4 shows the sum of liquid drop energy and $`E_{\mathrm{sum}(\mathrm{n})}`$. A large quadrupole and triaxial minimum appeared on this surface. Since the $`E_{\mathrm{sum}(\mathrm{p})}`$ is flat in this region, the minimum shown in Fig.4 exists also in the total routhian surface, see Fig.1. In the formation of TSD shape, the rotational energy plays a crucial role. Because the neutron shell correction energy also decreases sharply in large deformation, it also has the additional role to form TSD shape.

To confirm that the reason is also effective for other nuclei in $`A80`$ region, we also analyzed 78Se which is predicted to have TSD shape and 86Kr which is predicted to have no TSD shape. The results supported our analysis of the formation mechanism of TSD nuclei that the rotational energy plays a key role and neutron shell energy plays an additional role in the formation of TSD nuclei.

It has been pointed out that the rotational energy is the difference between the expectation value of $`H^\omega `$ (Eq.(5)) with and without rotation. When the rotational frequency is high, the pair of protons and/or neutrons will be broken and their angular momentum alignment will affect the rotational energy. In order to see the broken pair of protons and neutrons, the calculated q.p. routhians are presented in Fig.5(a) for protons and Fig.5(b) for neutrons. In Fig.5(a), 3/2 orbit crosses with the 1/2 orbit at $`\omega =0.082\mathrm{}\omega _0`$ for protons, while in Fig.5(b), 1/2 orbit crosses with the 7/2 orbit for both $`\alpha =\pm \frac{1}{2}`$ in $`\omega =0.09\mathrm{}\omega _0`$ for neutrons. Therefore, When 80Kr rotates at $`\omega =0.10\mathrm{}\omega _0`$, there is one proton pair and two neutron pairs are broken and this will take effect on the rotational energy.

Compared with the analysis of TSD nuclei in $`A160`$ region, the quadrupole deformation parameters of predicted TSD nuclei in $`A80`$ region are larger than those in $`A160`$ region. And also, the formation mechanism is different between the two regions. In $`A160`$ region, the neutron shell correction energy controls the formation of TSD nuclei, while in $`A80`$ region, rotating energy, which include the effect of q.p. angular momentum alignments, controls the formation of TSD nuclei.

## V Summary

In summary, fixing the rotational frequency $`\omega `$ as $`0.1\mathrm{}\omega _0`$,11 nuclei are predicted to have triaxial superdeformation under the condition of $`\epsilon _20.35`$ and $`10^{}\gamma 50^{}`$ by the three dimensional TRS calculation in $`A80`$ region. Most of these TSD nuclei are located in the $`N=44,46`$ region, only 90Mo is a exceptional. By analyzing the formation mechanism of TSD nuclei in the $`A80`$ region, we find that the neutron rotational energy which includes the contribution of quasiparticle angular momentum alignment plays a key role to form TSD nuclei and the neutron shell energy plays additional role.

Acknowledgements

This work is supported by the NNSF of China under Grant No.s 10075078, 19935030 and 10004701, and the MSBRDP of China under Grant No. G20000774.


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# Gravitational Lensing and Gravitomagnetic Time Delay

## Abstract

We derive the delay in travel time of photons due to the spin of a body both inside a rotating shell and outside a rotating body. We then show that this time delay by the spin of an astrophysical object might be detected in different images of the same source by gravitational lensing; it might be relevant in the determination of the Hubble constant using accurate measurements of the time delay between the images of some gravitational lens systems. The measurement of the spin-time-delay might also provide a further observable to estimate the dark matter content in galaxies, clusters, or super-clusters of galaxies.

One of the basic confirmations of Einstein general relativity is the measurement of the deflection of path of electromagnetic waves propagating near a mass due to the spacetime curvature generated by a central body Will (1985); Ciufolini and Wheeler (1995). To-day this effect is reported to agree with its general relativistic value with accuracy of about $`1.4`$ parts in $`10^4`$, by using VLBI, Very Long Baseline radio Interferometry to observe the gravitational deflection of radio waves from quasars and radio galaxies produced by the Sun T. M. Eubanks et al. (1999). The VLBI measurement constrains the parameter $`\omega `$ of scalar-tensor theories to be larger than about 3500 C. M. Will (2001). Depending from the relative position, distance and alignment of source, observer and deflecting mass, several images of the same source may be observed. This phenomenon is the well known gravitational lensing. Several examples of gravitational lensing have been discovered; a well known case is the Gravitational Lens G2237 + 0305, or Einstein Cross, where the light bending produces four images of the same quasar as observed from Earth J. Hucra et al. (1985); Racine (1991).

The other well known general relativistic effect due to the spacetime curvature generated by a central body is the delay in the travel time of electromagnetic waves propagating near the central mass, or Shapiro time delay Shapiro (1964, 1968); R. D. Reasenberg, I. I. Shapiro et al. (1979); this effect is to-day tested with accuracy of about $`10^3`$ by observing the delay of radio waves propagating near the Sun with active reflection using transponders on the Viking spacecraft orbiting Mars or on its surface.

All these phenomena are due to a static mass and can be derived using the static Schwarzschild metric. If an axially symmetric body has a steady rotation around its symmetry axis an external solution is the stationary Kerr metric. In the weak-field and slow-motion limit, the Kerr metric is, in Boyer-Lindquist coordinates, the Lense-Thirring metric Lense and Thirring (1918); Ciufolini and Wheeler (1995). Einstein’s general theory of relativity Ciufolini and Wheeler (1995) predicts that when a clock co-rotates arbitrarily slow around a spinning body and returns to its starting point, it finds itself advanced relative to a clock kept there at ”rest” (in respect to ”distant stars”), and a counter-rotating clock finds itself retarded relative to the clock at rest Ciufolini and Wheeler (1995); Ciufolini and Ricci (2001). Indeed, synchronization of clocks all around a closed path near a spinning body is not possible, and light co-rotating around a spinning body would take less time to return to a fixed point than light rotating in the opposite direction. Similarly, the orbital period of a particle co-rotating around a spinning body would be longer than the orbital period of a particle counter-rotating on the same orbit. Furthermore, an orbiting particle around a spinning body will have its orbital plane ”dragged” around the spinning body in the same sense as the rotation of the body, and small gyroscopes that determine the axes of a local, freely falling, inertial frame, where ”locally” the gravitational field is ”unobservable,” will rotate in respect to ”distant stars” because of the rotation of the body. This phenomenon–called ”dragging of inertial frames” or, ”frame dragging,” as Einstein named it–is also known as Lense-Thirring effect. The Lense-Thirring effect has been observed in the orbits of the LAGEOS satellites I. Ciufolini and E. C. Pavlis et al. (1998). In general relativity, all these phenomena are the result of the rotation of the central mass.

However, Einstein’s gravitational theory predicts peculiar phenomena also inside a rotating shell. In a well known paper of 1918, Thirring published a solution of Einstein’s field equation representing the metric inside a rotating shell to first order in $`\frac{M}{R}`$, mass over radius of the shell, and to first order in $`\omega `$, angular velocity of the shell Thirring (1918). In 1966 Brill and Cohen derived the metric inside a shell with arbitrary mass, this solution is a lowest order series expansion in the angular velocity of the spherical shell on the Scharzschild background of any mass, valid both inside and outside the shell Brill and Cohen (1966). An extension of the Brill-Cohen results to higher orders on $`\omega `$ was then published in 1985 by Pfister and Braun Pfister and Braun (1986). However, the exact solution representing the spacetime geometry inside a shell with arbitrary mass and rotating with arbitrary angular velocity is still unknown. In the following we consider only the weak-field and slow-motion metric derived by Thirring.

The gravitomagnetic potential, i.e. the non-diagonal part of the metric in standard isotropic PPN coordinates Will (1985), $`h_{0i}`$, at the post-Newtonian order, outside a stationary rotating body with angular momentum $`𝐉`$, is Ciufolini and Wheeler (1995):

$$𝐡^{\mathrm{𝐞𝐱𝐭}}(𝐗)\frac{2𝐉\times 𝐗}{|𝐗|^3},$$
(1)
where $`𝐗`$ is the position vector. If $`𝐉=(0,0,J)`$, in spherical coordinates: $`h_{0\varphi }^{ext}\frac{2J}{r}sin^2\theta `$. Inside a thin shell of total mass $`M`$ and radius $`R`$, with stationary rotation around a Z-axis with small angular velocity $`𝝎`$, we have Ciufolini and Wheeler (1995):

$$𝐡^{\mathrm{𝐢𝐧𝐭}}(𝐗)=\frac{4M}{3R}𝝎\times 𝐗=(\frac{4M}{3R}\omega Y,\frac{4M}{3R}\omega X,0)$$
(2)
Let us derive time delay and deflection of electromagnetic waves due to spin and quadrupole moment of the central body; we keep only post-Newtonian terms in the following derivation. Deflection by spin was analyzed in Ibáñez et al (1983), and time delay by spin is considered in S A Klioner (1991); S Kopeikin and B Mashhoon (2002). Strong gravitational lensing due to a Schwarzschild black hole is treated in K S Virbhadra and G F R Ellis (2001). In the following, the quasi-Cartesian coordinate system $`(x,y,z)`$ is a system of isotropic coordinates with the z-axis directed towards the observer on Earth, while $`(X,Y,Z)`$ is the standard PPN system of isotropic coordinates attached to the deflecting body. To relate the coordinates $`(x,y,z)`$ and $`(X,Y,Z)`$ we use the standard Euler’s angles $`(\varphi ,\beta ,\gamma )`$. If the deflecting body is symmetric with respect to $`Z`$, the shape of the body is invariant for rotations of $`\varphi `$. We can thus choose $`\varphi =0`$. Since we analyze the behaviour of photons, moving with speed $`c1`$, we neglect the $`U^2`$ terms in the post Newtonian metric, where $`U`$ is the Newtonian potential. In the new coordinate system $`(x,y,z)`$ we then have:

$`ds^2`$ $`=`$ $`\left(1+2U\right)dt^2+\left(1+2U\right)\delta _{ij}dx^idx^j`$ (3)
$`+{\displaystyle \frac{4J}{r^3}}\left(y\mathrm{cos}\beta z\mathrm{cos}\gamma \mathrm{sin}\beta \right)dtdx`$
$`{\displaystyle \frac{4J}{r^3}}\left(x\mathrm{cos}\beta z\mathrm{sin}\gamma \mathrm{sin}\beta \right)dtdy`$
$`+{\displaystyle \frac{4J}{r^3}}\left(x\mathrm{cos}\gamma \mathrm{sin}\beta y\mathrm{sin}\gamma \mathrm{sin}\beta \right)dtdz`$
in $`U`$, for simplicity, we have only included mass and quadrupole moment of the deflecting body.

We have chosen the quasi-Cartesian coordinates so that the emitting and the deflecting bodies have the same $`x`$ and $`y`$ coordinates, (see fig.1), but a different $`z`$ coordinate: source, lens and observer are aligned. We have chosen this simple configuration since, in this paper, we are only interested to analyze the time delay due to spin. However, there is an additional time delay, called geometrical time delay P Schneider, J Ehlers and E Falco (1992), due to the different geometrical path followed by different rays. Depending on the geometry of the system, this additional term may be very large and may be the main source of time delay. However, if we compare the time delay of photons that follow the same geometrical path we can neglect the geometrical time delay, as in the case of two light rays with the same impact parameter but on different sides of the deflecting object. For of a small deflection angle, the contribution to the travel time delay from the different path length traveled, due to the small deflection, is of the order of $`U^2`$ Ciufolini and Wheeler (1995) and, depending on the geometrical configuration considered, this delay may need to be included in the total time delay. In a following paper we shall analyze higher order time delay and compare it with the gravitomagnetic time delay. Here, for simplicity, we neglect any geometrical time delay. Thus, from the condition of null arc length, $`ds^2=0`$, solving with respect to $`dt`$, we have at the lowest order in $`U`$ and $`g_{0z}`$: $`dtg_{0z}dz\left(1+2U\right)dz`$. Thus, by integrating $`dt`$ from $`z_1`$ to $`z_2`$ corresponding, respectively, to the position of source and observer, if $`z_1z_2\overline{z}b`$ (see fig. 1) we get:

$`\mathrm{\Delta }T`$ $`=`$ $`2\overline{z}+4M\mathrm{ln}\left(2{\displaystyle \frac{\overline{z}}{b}}\right)+{\displaystyle \frac{4J\mathrm{cos}(\alpha +\gamma )\mathrm{sin}\beta }{b}}`$ (4)
$`{\displaystyle \frac{2MR^2J_2\mathrm{cos}2\left(\alpha +\gamma \right)\mathrm{sin}\beta ^2}{b^2}}`$
In this expression the first term is the time that a radio pulse takes to travel from the source to Earth in the absence of a central mass: $`M=0`$; the second term is the Shapiro time delay; the third one is the gravitomagnetic time delay and the last term is the additional time delay due to the quadrupole moment, $`J_2`$, of the deflecting body.

Together with the positive spin-time-delay of a counter-rotating photon relative to a co-rotating photon, there is a negative deflection of the path of the counter-rotating photon, and a positive deflection of the co-rotating photon, due to the spin of the lens. This negative deflection gives rise to a negative time delay, due to the decrease in the path travelled, and to a positive time delay due to the increase in the standard Shapiro delay by the mass of the lens due to the decrease of the distance from the central lens. These two additional contributions, negative geometrical delay and positive Shapiro delay, are equal and opposite and cancel out so that the only remaining effect is the positive spin-time-delay of the counter-rotating photon and the negative spin-time-delay of the co-rotating photon.

To write the deflection of electromagnetic waves due to spin and quadrupole moment of the deflecting body we use the geodesic equation in the weak field approximation. When source, deflecting body and observer are aligned, after some calculations we then get Ciufolini and Ricci (2001): $`\delta =\frac{4M}{b}\frac{4J\mathrm{sin}\beta }{b^2}\frac{4J_2MR^2\mathrm{sin}^2\beta }{b^3}`$; where the first term is the standard deflection by a spherical object of mass $`M`$, the second term is the deflection by the angular momentum, $`J`$, and the third one the additional deflection due to the quadrupole moment, $`J_2`$, of the central body.

Let us now study the possibility of measuring the spin-time-delay and determining the angular momentum $`J`$ of the central deflecting body by measuring total time delay. We consider a simple case in which the source is behind the lens and there are three light rays with the same impact parameter $`b`$, propagating along one axis. We assume to be able to measure, or determine, the following quantities: total time delay between the three rays, $`\mathrm{\Delta }T_{12}`$ and $`\mathrm{\Delta }T_{13}`$; deflection angles $`\delta _1`$, $`\delta _2`$ and $`\delta _3`$; equatorial radius $`R`$ of the deflecting body and distances of source and lens from the observer. In this way we are able to determine the angle $`\alpha `$ for each light beam and the impact parameter $`b`$ (see fig. 1), and we can write a system in which the only unknown quantities are: angular momentum, $`J`$, quadrupole moment, $`J_2`$, mass, $`M`$, and Euler’s angle $`\beta `$ and $`\gamma `$. Solving this system we can, in principle, determine the time delay due to the angular moment $`J`$ and the other unknown quantities. Detailed calculations are given in Ciufolini and Ricci (2001). Of course, for other configurations in which the source is not exactly aligned with lens and observer, the difference in path traveled and the corresponding difference in Shapiro time delay can be the main source of relative time delay; one would then need to model and remove these delays between the different images on the basis of the observed geometry of the system. Nevertheless, in special cases, for example if we observe four images of the source and if the angle $`\alpha `$ of each deflected ray differs by about $`\pi `$, such as in the Einstein Cross, we can directly eliminate the time delay due to the quadrupole moment and thus determine the spin-time-delay.

Let us now calculate the time delay due to the spin of some astrophysical sources. For the sun ($`M_{}=1.477`$ km, $`R_{}=6.9610^5`$ km and $`J_{2}^{}{}_{}{}^{}1.710^7`$ Ciufolini and Wheeler (1995)), by considering two light rays with impact parameters $`bR_{}`$ and $`b`$, and, for simplicity, with $`\gamma =0`$ and $`\beta =\frac{\pi }{2}`$, the gravitomagnetic and quadrupole-moment time delays, according to (4), are: $`\mathrm{\Delta }T_{12}^J=\frac{8J}{b}=1.5410^{11}\text{sec}`$, and $`\mathrm{\Delta }T_{12}^{J_2}=4\frac{J_2MR^2}{b^2}=3.3510^{12}\text{sec}`$. The time delay due to the Sun spin could then, in principle, be measured using an interferometer at a distance of about $`810^{10}`$ km, by detecting by gravitational lensing photons emitted by a laser on the side of the Sun opposite the detector, and travelling on opposite sides of the Sun. To derive the time delay due to the lensing galaxy of the Einstein cross J. Hucra et al. (1985); Racine (1991) we assume a simple model for rotation and shape of the central object. Details about this model can be found in K-H Chae and D. A. Turnshek and V. K. Khersonsky (1998). The angular separation between the four images is about $`0.9^{\prime \prime }`$, corresponding to a radius of closest approach of about $`R650h_{75}^1`$ pc, and the mass inside a shell with this radius $`R`$ is $`1.410^{10}h_{75}^1M_{}`$ Racine (1991). Let us assume: $`J_20.1`$ and $`J10^{23}km^2h_{75}^2`$, we then have $`\mathrm{\Delta }T_{12}^J=\frac{8J}{b}4min`$, and $`\mathrm{\Delta }T_{12}^{J_2}=4\frac{J_2MR^2}{b^2}8hr`$. Thus, at least in principle, one could measure the time delay due to the spin of the lensing galaxy by removing the larger quadrupole-moment time delay by the previously described method; of course, as in the case of the Sun, one should be able to accurately enough model and remove all the other delays, due to other physical effects, from the observed time delays between the images. As a third example we consider the relative time delay of photons due to the spin of a typical cluster of galaxies; the precise calculations are shown in a following paper. We consider a cluster of galaxies of mass $`M_C10^{14}M_{}`$, radius $`R_C5`$ Mpc and angular velocity $`\omega _C10^{18}\text{s}^1`$; depending on the geometry of the system and on the path followed by the photons, we then find relative time delays ranging from a few minutes to several days Ciufolini and Ricci (2001).

Let us now analyze the time delay in the travel time of photons propagating inside a rotating shell with $`𝝎=(0,0,\omega )`$. Inside the shell it is not possible to synchronize clocks all around a closed path. Indeed, if we consider a clock co-rotating very slowly along a circular path with radius $`r`$, when back to its starting point it is advanced with respect to a clock kept there at rest (in respect to distant stars). The difference between the time read by the co-rotating clock and the clock at rest is equal to:

$$\delta T=\frac{g_{0i}}{\sqrt{g_{00}}}𝑑x^i=\frac{8M}{3R}\pi \omega r^2$$
(5)
For a shell with finite thickness we just integrate (5) from the smaller radius to the larger one.

Let us now consider a co-rotating photon traveling with an impact parameter $`r`$ on the equatorial plane of a galaxy (see fig. 1). The time delay due to the rotation of the external mass for every infinitesimal shell with mass $`dm=4\pi \rho R^2dR^{}`$ and radius $`R^{}\left|r\right|`$, is Ciufolini and Ricci (2001):

$$\mathrm{\Delta }t_{dm}=_{\sqrt{R^2r^2}}^{\sqrt{R^2r^2}}\left(h_{0x}\right)𝑑x=\frac{8dm}{3}\omega r\frac{\sqrt{R^2r^2}}{R^{}}$$
(6)
By integrating the second term in this expression from $`\left|r\right|`$ to the external shell radius $`R`$, we have:

$$\mathrm{\Delta }T=\frac{32\pi }{3}\omega r_{\left|r\right|}^R\rho R^{}\sqrt{R^2r^2}𝑑R^{}$$
(7)
This is the time delay due to the spin of the whole rotating mass of the external shell. From this formula we can easily calculate the relative time delay between two photons traveling on the equatorial plane of a rotating shell, with impact parameters $`r_1`$ and $`r_2`$.

Finally, let us calculate the time delay corresponding to some astrophysical configurations. In the case of the ”Einstein cross” J. Hucra et al. (1985), we assume, to get an order of magnitude of the effect, that the lensing galaxy has an external radius $`R5kpc`$; after some calculations based on the model given in ref. K-H Chae and D. A. Turnshek and V. K. Khersonsky (1998), the relative time delay of two photons traveling at a distance of $`r_1650pc`$ and $`r_2650pc`$ from the center, using (7) in the case $`r_1r_2`$, is: $`\mathrm{\Delta }T30\text{min}`$. If the lensing galaxy is inside a rotating cluster, or super-cluster, to get an order of magnitude of the time delay, due to the spin of the mass rotating around the deflecting galaxy, we use typical super-cluster parameters: total mass $`M=10^{15}M_{}`$, radius $`R=70\text{Mpc}`$ angular velocity $`\omega =210^{18}s^1`$ K-H Chae and D. A. Turnshek and V. K. Khersonsky (1975). If the galaxy is in the center of the cluster and light rays have impact parameters $`r_115kpc`$ and $`r_215kpc`$ (of the order of the Milky Way radius), the time delay, applying formula (7) in the case $`r_1r_2`$ and $`\rho =costant`$, is: $`\mathrm{\Delta }t1day`$.

If the lensing galaxy is not in the center of the cluster but at a distance $`r=aR`$ from the center, with $`0a1`$ and $`R`$ radius of the cluster, by integrating (7) between $`r=aR`$ and $`R`$, when $`r_1r_2`$ we have: $`\mathrm{\Delta }t=\frac{32\pi }{9}\omega (r_1r_2)\rho (1a^2)^{1/2}(14a^2)R^3`$. Thus, if the lensing galaxy is at a distance of 10 Mpc from the center of the cluster, the relative time delay due to the spin of the external rotating mass between two photons with $`(r_1r_2)30kpc`$, is: $`\mathrm{\Delta }T0.9day`$.

Promising candidates to observe time delay due to spin are systems of the type of the gravitational lens B0218+357 A. D. Biggs et al. (1999), where the separation angle between the images is so small that also the delay between the images is very small. In B0218+357 the separation angle between the two images is 335 milliarcsec and the time delay is about 10.5 days. In such systems, the time delay due to the spin of the external mass, or of the central object, might be comparable in size to the total delay. In addition, in the system B0218+357 is observed an Einstein ring the diameter of which is the same as the separation of the images. In such configurations, the Einstein ring can provide strong constraints on the mass distribution in the lens; this, in turn, can be used in order to separate the time delays due to a mass distribution non-symmetrical with respect to the images. The accurate measurement of the delay between the images of some gravitational lens systems is used as a method to provide estimates of the Hubble constant, the time delay due to spin might then be relevant in the corresponding modeling of the delay in the images. The measurement of time delay is possible, in the case of B0218+357, because the source is a strongly variable radio object, thus one can determine the delay in the variations of the images. In this system it is possible to observe clear variations in total flux density, percentage polarization and polarization position angle at two frequencies. For B0218+357 the measured delay is 10.5 $`\pm `$ 0.4 day A. D. Biggs et al. (1999). Therefore. since the present measurement uncertainty in the lensing time delay is of the order of 0.5 day A D Biggs and I W A Browne (2000), the gravitomagnetic time delay might already be observable.

In conclusion, we have derived and studied the ”spin-time-delay” in the travel time of photons propagating near a rotating body, or inside a rotating shell due to the angular momentum We found that there may be an appreciable time delay due to the spin of the body, or shell, thus spin-time-delay must be taken into account in the modeling of relative time delays of the images of a source observed at a far point by gravitational lensing. This effect is due to the propagation of the photons in opposite directions with respect to the direction of the spin of the body, or shell. If other time delays can be accurately enough modeled and removed from the observations, the larger relative delay due to the quadrupole moment of the lensing body can be removed, for some configurations of the images, by using special combinations of the observables; thus, one could directly measure the spin-time-delay due to the gravitomagnetic field of the lensing body. In order to estimate the relevance of the spin-time-delay in some real astrophysical configurations, we have considered some possible astrophysical cases. We analyzed the relative time delay in the gravitational lensing images caused by a typical rotating galaxy, or cluster of galaxies. We then analyzed the relative spin-time-delay when the path of photons is inside a galaxy, a cluster, or super-cluster of galaxies rotating around the deflecting body; this effect should be large enough to be detected from Earth. The measurement of the spin-time-delay, due to the angular momentum of the external massive rotating shell, might be a further observable for the determination of the total mass-energy of the external body, i.e. of the dark matter of galaxies, clusters and super-clusters of galaxies. Indeed, by measuring the spin-time-delay one can determine the total angular momentum of the rotating body and thus, by estimating the contribution of the visible part, one can determine its dark-matter content. The estimates presented in this paper are preliminary because we need to analyze the spin-time-delay in the case of some particular, known, gravitational-lensing images; furthermore, we need to estimate the size and the possibility of modeling other sources of time delay in these known systems. Nevertheless, depending on the geometry of the astrophysical system considered, the relative spin-time-delay can be a quite large effect.


text:
# A linear solution to the effective four-dimensionality problem

## Introduction.

Topos theory (, , , , , ) offers an independent (of the set theory) approach to the foundations of mathematics. Topoi are categories with set-like objects, function-like arrows and Boolean-like logic algebras. Handling these generalized sets and functions in a topos may differ from that in classical mathematics (i.e. the topos $`𝑺𝒆𝒕`$ of sets): there are non-classical versions of mathematics, each with its non-Boolean version of logic. One possible view on topoi is this: abstract worlds, universes for mathematical discourse, inhabitants *(observers)* of which may use non-Boolean logics in their reasoning. From this viewpoint the main business of classical physics is to construct models of the universe with a given *bivalent Boolean* model of the observer, and choose the most adequate one. In a sense, our task is inverse: with a given model of the universe, to construct models of the observer, and find out how the observer’s perception of the universe changes if his logic is changed. Thus, not the universe itself, but rather its *differential* is what interests us here.

###### Remark 0.1.

For structural clarity we use $`\mathrm{}`$ at the end of a *proof*, and each *example* ends with $`\mathrm{}`$. To conclude a *remark* we use the diamond sign. $`\mathrm{}`$

## 1 Actions.

We start by describing the observer’s interactions (*actions* and *observations*) with the environment. The major intuition-based attribute of actions (elementary influences of the observer upon the environment) is that they can be associatively composed (i.e. performed in sequence), the compositions also being actions, and there is an *identity* action (changing nothing). The set of the observer’s actions (or *effectors*), together with an associative composition, is his *motor domain*.

###### Example 1.1.

In quantum theory the observer’s actions are represented by operators on a linear space and constitute, together with an associative composition, a semi-group with an identity (monoid). $`\mathrm{}`$

## 2 Observations.

The major intuition-based property of observations (mental and visual pictures of fragments of reality and appearance) is their ability to be superposed, with some real (later we shall generalize the situation for an arbitrary field $`𝔽`$) weight factors, assigned by the observer to each item. Intuitively, they measure the participatory degree of observations in a particular observational situation. Formally, there are two algebraic operations on the set of observations: addition and multiplication (by reals). The set of observations (or *reflexors*), together with the two operations, is the observer’s *sensory domain*.

###### Example 2.1.

Spacetime $`S`$ of special relativity can be interpreted as the set of observations (mental and visual images of events) of an observer: he considers nearby events as superpositions of some observations taken with some real weight factors (decomposition of an event in a basis). Since $`S`$ is a real linear space, there are, indeed, two operations on it - addition and multiplication by reals. $`\mathrm{}`$

## 3 Combining actions with observations.

*No elementary phenomenon is a phenomenon until it is an observed* *phenomenon* (observations are actions). This simply means that obtaining constructive information about reality changes its appearance. Observations are combined with actions into new entities, called by constructivists *states of knowledge*: any rational observer performs an action in accordance to, and interprets an observation on the basis of, his particular state of knowledge. It is said that rational knowledge consists of two fundamental (*sensory* and *motor*) components.

## 4 Paradigm.

We shall call the set of a observer’s states of knowledge his *paradigm*. Observations, then, induce superposition of states of knowledge (*extensive* acquisition or *accumulation* of knowledge), and actions induce associative composition (*intensive* acquisition or *elevation* of knowledge). Taking into account weight factors, we get another operation, the *protensive* acquisition of knowledge. Thus we have three operations on the observer’s paradigm, which endows it with an algebraic structure. The linear case of this structure is, of course, a real linear associative algebra $`A`$ with an identity. The sensory domain $`S_A`$ then is the additive linear space of the algebra, and the motor domain $`M_A`$ is, one would say, its multiplicative monoid $`M`$. However, it is not terribly easy to interpret $`\mathrm{𝟎}`$ (the zero of the algebra) as an action. The identity $`\mathrm{𝟏}`$ of the algebra is the identity action, but what is $`\mathrm{𝟎}`$? We would rather take $`M\mathrm{𝟎}`$ as the motor domain, but in the former a composition of two actions is not always an action (i.e. $`M\mathrm{𝟎}`$ is not always a monoid), which violates the intuitive notion of action and, moreover, will not let us define the logic of the observer. To make a compromise, we assume that $`M_A=M\mathrm{𝟎}`$ if the latter is a monoid, otherwise $`M_A=M`$. In other words, the motor domain is the monoid generated by the set of non-zero elements of $`M`$.

## 5 Comprehension signature.

The operations defining the paradigm can be described by its (algebraic) *signature*, i. e., the set of operation symbols $`\mathrm{\Sigma }:=\{+,,\mathrm{𝟎},\mathrm{𝟏}\}`$, each with its *arity*, a natural number. For example the arity of the symbols + and $``$ is 2, while $`\mathrm{𝟎}`$ and $`\mathrm{𝟏}`$ both have arity $`0`$ (they are *constants*). Each real number $`r`$ is an operation symbol of arity $`1`$. The algebraic signature together with a set of equations specifying behavior of linear algebras over a field $`𝔽`$ is referred to as the *comprehension* *signature* of the observer.

## 6 Time.

We employ the constructivistic concept of time: a fundamental attribute of thought process, the basis to distinguish one entity from another. No statement on time being a physical property of the universe is made. Constructivists describe time as a partial order on the set of states of knowledge. So do we, slicing the paradigm with a one-form $`\stackrel{~}{\tau }`$ (*time gradient* or *ether form*) on its sensory domain, which partially orders states of knowledge by the standard ordering of the set $``$ of reals.

## 7 Metric.

An observer’s natural ability to estimate angles and distances between observations is represented by a metric on his sensory domain $`S_A`$. We do not force metrics into the scheme because a natural metric is defined automatically, once the ether form of the observer is known, as follows. Each real algebra $`A`$ is completely defined by the structure constant tensor $`𝗔(\stackrel{~}{\omega };a,b)`$ on its additive linear space $`S_A`$. Tensor $`𝗔`$ is a multilinear function of two vector arguments $`a,b`$ and a one-form argument $`\stackrel{~}{\omega }`$. Choosing a particular one-form $`\stackrel{~}{\tau }`$ (i. e. ether form) on $`S_A`$ makes the tensor $`𝗔(\stackrel{~}{\tau };a,b)`$ depend only on the vector arguments. Thus, if $`𝗔(\stackrel{~}{\tau };a,b)`$ is symmetric in $`a`$ and $`b`$, it is a (proper- or pseudo-)Euclidean metric on $`S_A`$.

## 8 The environment.

We assume that the *universe* consists of *interacting systems*. Each system is represented by its *states*. Given all states of a system, it is defined completely. Some different systems may have the same states (*common* states). A system $`X`$ is a *subsystem* of a system $`Y`$ if all states of $`X`$ are common to $`X`$ and $`Y`$. If two systems are subsystems of each other, it is natural to consider them equal. Given two systems $`X`$ and $`Y`$, we can consider a system $`Z`$ (the *union* $`X`$ and $`Y`$ whose states are all states of $`X`$ and all states of $`Y`$. For two systems $`X`$ and $`Y`$ with common states there is a system $`Z`$ (the *intersection* of $`X`$ and $`Y`$ whose states are their common states. A system $`X`$ that can have only states that $`Y`$ cannot, is the *complement* of $`Y`$. The behavior of the ontological pair $`(system,state)`$ resembles that of $`(set,element)`$ in naïve set theory, although conceptually they are very different. Two systems *interact* if states of one system depend on states of the other one, which is described as a *function* in set-theoretic terms. Thus, with systems as sets and interactions as functions, the category $`𝑺𝒆𝒕`$ serves as a first-order model of the environment axioms.

## 9 The proper universe.

The observer’s actions change states of a system i.e. any action $`a`$ induces a map $`XX`$, and we have the influence of the observer with the motor domain $`M`$ on a system $`X`$ as a realization of the monoid $`M`$ in the set $`X`$, i.e. a map $`\lambda `$, assigning to each $`aM`$ a function $`f_a:XX`$ such that: $`f_af_b=f_{ab}`$, and $`f_e`$ is the identity map i.e. $`f_e(x)=x,xX,e`$ is the identity of $`M`$. A pair $`(X,\lambda )`$, where $`\lambda `$ is a realization of a monoid $`M`$ in a set $`X`$, is called an $`M`$-system. The collection $`M𝑺𝒆𝒕`$ of all $`M`$-systems describes all possible influence of a observer with the motor domain $`M`$ on the universe. $`M𝑺𝒆𝒕`$ is a topos in which arrows $`(X,\lambda )(Y,\mu )`$ are realization preserving maps $`f:XY`$, i.e. such, that the following diagram commutes for each $`aM`$:

$$\begin{array}{ccc}X& \stackrel{f}{}& Y\\ \lambda _a& & \mu _a& & \\ X& \stackrel{f}{}& Y\end{array}.$$

The principle of *active* *comprehension* (the logic of an observer is developed in his interaction with the environment) defines the *proper* *universe* as the topos $`M𝑺𝒆𝒕`$ and assigns to the observer its logic and mathematics.

## 10 Technical setup.

The intuition-based concepts we used above are logically prior to physics. Each is elementary in the sense that it is just several steps from the set and category axioms. To compare, the notion of smooth manifold (a starting point for the working physicist) is far more complicated. Let us describe the above outline a bit more precisely.

###### Definition 10.1.

Let $`𝔽`$ be a partially ordered field, called a *protensity*. For a protensity $`𝔽`$, the (*Boolean*) $`𝔽`$-*observer* is the category $`A[𝔽]`$ of linear algebras over $`𝔽`$, with objects called *paradigms* and arrows called *shifts*. For a paradigm $`A`$ *states* *of* *knowledge* are elements of the algebra $`A`$. The additive linear space $`S_A`$ of the algebra $`A`$ is the *sensory domain*, with elements called *reflexors*. The dual space $`S_A^{}`$ is the *temporal domain* with elements called *ether forms*.

###### Remark 10.1.

Intuitively, we are to think of $`𝔽`$ as the *syntax* of the observer’s *language* of *thought*. $`\mathrm{}`$

###### Definition 10.2.

For a paradigm $`A`$, a *principal metric* is the structure constant tensor $`𝗔`$ together with an ether form $`\stackrel{~}{\tau }`$, provided $`𝗔(\stackrel{~}{\tau };a,b)`$ is symmetric in vector arguments $`a`$ and $`b`$.

###### Remark 10.2.

A paradigm may have several metrics or it may have none. $`\mathrm{}`$

###### Definition 10.3.

The *motor domain* is the multiplicative subgroupoid $`M_A`$ of the algebra $`A`$, generated by the set of all non-zero elements of $`A`$. The elements of $`M_A`$ are referred to as *effectors*. A paradigm $`A`$ is *(ir)rational* if $`M_A`$ is (not) a monoid. If $`A`$ is a rational paradigm and the topos of $`M_A`$ realizations, $`M_A𝑺𝒆𝒕`$, is Boolean, the paradigm $`A`$ is *consistent*. The topos $`M_A𝑺𝒆𝒕`$ is the *proper* *universe* (or the *monocosm*) of the paradigm $`A`$.

###### Remark 10.3.

The environment ($`𝑺𝒆𝒕`$) is a topos of realizations of a single-element monoid, therefore it is the proper universe of an *absolutely objective* paradigm whose motor domain contains the identity action only. Informally, any absolutely objective observer is absolutely inert. $`\mathrm{}`$

###### Definition 10.4.

A consistent paradigm of maximal finite dimensionality, if it exists, is a *home* paradigm.

## 11 $``$-observer.

We now apply this scheme to the Boolean $``$-observer. The conclusion we shall obtain is that $`S_A`$ is Minkowski space.

###### Theorem 11.1.

For each home paradigm of the Boolean $``$-observer, its sensory domain is four-dimensional, and each principal metric is Lorentzian.

###### Proof.

If, for a paradigm $`H`$, the logic of the topos $`M_H𝑺𝒆𝒕`$ is Boolean then $`M_H`$ is a group (, p. 121). Therefore $`H`$ is associative, with an identity and without zero divisors. Any such $`H`$ is isomorphic to the quaternion algebra (see ). Hence $`\mathrm{𝟎}M_H`$ ($`\mathrm{𝟎}`$ has no inverse) i. e., the motor domain $`M_H`$ is isomorphic to the group of nonzero quaternions $``$. Thus a home paradigm exists, and any such paradigm is four-dimensional. For a basis $`e_\beta `$ in $`S_H`$ let $`t_\beta `$ be the components of a one-form $`\stackrel{~}{\tau }`$ in the dual basis $`e^\beta `$ (the indices run from 0 to 3). Then components $`G_{\alpha \beta }`$ of the principal metric $`𝑮=𝗛(\stackrel{~}{\tau };a,b)`$ are

$$G_{\alpha \beta }=𝗛(\stackrel{~}{\tau }_\gamma e^\gamma ;e_\alpha ,e_\beta )=\stackrel{~}{\tau }_\gamma 𝗛(e^\gamma ;e_\alpha ,e_\beta )=\stackrel{~}{\tau }_\gamma 𝖧_{\alpha \beta }^\gamma ,$$
(1)
where $`𝖧_{\alpha \beta }^\gamma `$ are the components of $`𝗛`$. They are easily found in the canionical basis of unit quaternions $`\mathrm{𝟏}`$, $`𝒊`$, $`𝒋`$, $`𝒌`$:

$$G_{\alpha \beta }=\left(\begin{array}{cccc}\stackrel{~}{\tau }_0& \stackrel{~}{\tau }_1& \stackrel{~}{\tau }_2& \stackrel{~}{\tau }_3\\ \stackrel{~}{\tau }_1& \stackrel{~}{\tau }_0& \stackrel{~}{\tau }_3& \stackrel{~}{\tau }_2\\ \stackrel{~}{\tau }_2& \stackrel{~}{\tau }_3& \stackrel{~}{\tau }_0& \stackrel{~}{\tau }_1\\ \stackrel{~}{\tau }_3& \stackrel{~}{\tau }_2& \stackrel{~}{\tau }_1& \stackrel{~}{\tau }_0\end{array}\right).$$

Since it must be symmetric, we demand nontrivial symmetry $`\stackrel{~}{\tau }_1=\stackrel{~}{\tau }_1`$, $`\stackrel{~}{\tau }_2=\stackrel{~}{\tau }_2`$, $`\stackrel{~}{\tau }_3=\stackrel{~}{\tau }_3`$, which yields $`\stackrel{~}{\tau }_1=\stackrel{~}{\tau }_2=\stackrel{~}{\tau }_3=0`$. Thus for each $`\tau \{0\},H`$ has a principal metric of signature 2, generated by an ether form $`\stackrel{~}{\tau }`$ with the components $`(\tau ,0,0,0)`$ in the canonical basis, which concludes the proof. ∎

###### Remark 11.1.

Once the ether form $`\stackrel{~}{\tau }`$ generates a metric, the latter in turn generates time in its standard sense. If we ignore the motor structure of the paradigm, four-dimensionality and Lorentz metric become axioms, which is the case in both quantum mechanics and relativity. $`\mathrm{}`$

## 12 Spacetime.

Since the environment $`𝑺𝒆𝒕`$ is a Boolean topos, we can separate a Boolean part - the most objective, in a sense, in any rational paradigm $`A`$. A natural candidate is the group $`𝒜`$ of invertible elements of $`A`$. For any finite-dimensional rational paradigm $`A`$ of $``$-observer, $`𝒜`$ is a Lie group. The sensory domain can be identified with the tangent space at the identity $`e`$ of $`𝒜`$, $`S_AT_e𝒜`$. If $`A`$ has a principal metric $`𝑮`$, then it can be naturally extended over $`𝒜`$ in a number of ways, endowing it with a (pseudo- or proper-)Riemannian structure (see  for the explicit computations), so it can be considered as the (observable) spacetime of the paradigm $`A`$.