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# Origin and Properties of the Gap in the Half-Ferromagnetic Heusler Alloys

## I Introduction

Heusler alloysheusler  have attracted during the last century a great interest due to the possibility to study in the same family of alloys a series of interesting diverse magnetic phenomena like itinerant and localized magnetism, antiferromagnetism, helimagnetism, Pauli paramagnetism or heavy-fermionic behavior.landolt ; Pierre97 ; Tobola00  The first Heusler alloys studied were crystallizing in the $`L2_1`$ structure which consists of 4 fcc sublattices. Afterwards, it was discovered that it is possible to substitute one of the four sublattices with vacancies ($`C1_b`$ structure). The latter compounds are often called half-Heusler alloys, while the $`L2_1`$ compounds are often referred to as full-Heusler alloys. In 1983 de Groot and his collaboratorsgroot  showed that one of the half-Heusler compounds, NiMnSb, is a half-ferromagnet, i.e. the minority band is semiconducting with a gap at the Fermi level $`E_F`$, leading to 100% spin polarization at $`E_F`$. Recently the rapid development of magnetoelectronics intensified the interest on such materials. Adding the spin degree of freedom to the conventional electronic devices has several advantages like the nonvolatility, the increased data processing speed, the decreased electric power consumption and the increased integration densities.Wolf  The current advances in new materials are promising for engineering new spintronic devices in the near future.Wolf  Other known half-ferromagnetic materials are CrO2,Soulen98  La0.7Sr0.3MnO3,Soulen98  the diluted magnetic semiconductorsAkai98  like (In,Mn)As and very recently also CrAs in the zinc-blende structure was proposed to be a half-ferromagnet.Akinaga00  Although thin films of CrO2 and La0.7Sr0.3MnO3 have been verified to present practically 100% spin-polarization at the Fermi level at low temperatures,Soulen98 ; Park98  NiMnSb remains attractive for technical applications like spin-injection devices,Data  spin-filters,Kilian00  tunnel junctions,Tanaka99  or GMR devicesCaballero98  due to its relatively high Curie temperature ($`T_c`$730K) compared to these compounds.landolt

The half-ferromagnetic character of NiMnSb in single crystals has been well-established experimentally. Infrared absorptionKirillova95  and spin-polarized positron-annihilationHanssen90  gave a spin-polarization of $``$100% at the Fermi level. Recently high quality films of NiMnSb have been grown,Roy  but they were found not to reproduce the half-ferromagnetic character of the bulk. Values of 58% and 50% for the spin-polarization at the Fermi level were obtained by Soulen et al.Soulen98  and by Mancoff et al.,Mancoff99  respectively, and recently Zhu et al.Zhu01  found a value of 40% using spin-resolved photoemission measurements on polycrystalline films. Ristoiu et al. Ristoiu00  showed that during the growth of the NiMnSb thin films, Sb atoms segregate to the surface decreasing the obtained spin-polarization; they measured a value of $``$30% at 200K, while at room temperature the net polarization was practically zero. But when they removed the excess of Sb by a flash annealing, they managed to get a nearly stoichiometric ordered alloy surface terminating in MnSb. Inverse photoemission experiments at room temperature revealed that the latter surface shows a spin-polarization of about 67$`\pm `$9% which is significantly higher than all previous values.Ristoiu00  Finally there is experimental evidence that for a temperature of $``$80 K there is transition from a half metal to a normal ferromagnet,Hordequin00  but these experiments are not yet conclusive.

Several groups have verified the half-ferromagnetic character of bulk NiMnSb using first-principles calculationsiosif ; Calculations  and its magnetic properties can be well-understood in terms of the hybridization between the higher-valent 3$`d`$ atom (like Ni) and Mn, and the indirect exchange of the Mn $`d`$ electrons through the $`sp`$ atom.Reitz79 ; Kubler83  Larson et al. have shown that the actual structure of NiMnSb is the most stable with respect to an interchange of the atomsLarson00  and Orgassa et al. showed that a few percent of disorder induce states within the gap but do not destroy the half-metallicity.Orgassa99  Ab-initio calculationsgroot2 ; iosifSURF  have shown that the NiMnSb surfaces do not present 100% spin-polarization at the Fermi level and it was proposed by Wijs and de Groot that at some interfaces it is possible to restore the half-ferromagnetic character of NiMnSb.groot2  Jenkins and KingJenkins01  using a pseudopotential technique showed that the MnSb terminated (001) NiMnSb surface relaxes mildly; the Sb atoms move slightly outwards and the Mn inwards with a total buckling of only 0.06 Å. They identified two surface states in the minority band inside the gap, which cross the Fermi level and which are strongly localized in the surface region.

In this contribution we will study the origin of the gap and different ways to influence the position of the Fermi level that can lead to new half-ferromagnetic Heusler materials which might have advantages as compared to the NiMnSb films and therefore could be more attractive for applications. In Section II we present the details of our calculations and in Section III we discuss the properties of the XMnSb compounds, where X stands for Ni, Co, Rh, Pd, Ir or Pt. In Section IV we study the influence of the lattice parameter on the position of the Fermi level and in Section V we investigate the origin of the gap. In Sections VI and VII we study the influence of the lower-valent transition metal and of the $`sp`$ atom, respectively, on the properties of the gap. Finally in Section VIII we conclude and summarize our results.

## II Computational Details

To perform the calculations, we used the Vosko, Wilk and Nusair parameterizationVosko  for the local density approximation (LDA) to the exchange-correlation potentialkohn  to solve the Kohn-Sham equations within the full-potential screened Korringa-Kohn-Rostoker (FKKR) method.Zeller95 ; Pap02  The full-potential is implemented by using a Voronoi construction of Wigner-Seitz polyhedra that fill the space as described in Ref. Pap02, . A repulsive muffin-tin potential (4 Ry high) is used as reference system to screen the free-space long-range structure constants into exponentially decaying ones.Zeller97  For the screening we took for all compounds interactions up to the sixth neighbors into account leading to a tight-binding (TB) cluster around each atom of 65 neighbors. To calculate the charge density, we integrated along a contour on the complex energy plane, which extends from the bottom of the band up to the Fermi level.Zeller82  Due to the smooth behavior of the Green’s functions for complex energies, only few energy points are needed; in our calculations we used 42 energy points. For the Brillouin zone (BZ) integration, special points are used as proposed by Monkhorst and Pack.monkhorst  Only few tens of k are needed to sample the BZ for the complex energies, except for the energies close to the real axis near the Fermi level for which a considerably larger number of k-points is needed. We have used a 30$`\times `$30$`\times `$30 k-space grid in the full BZ to perform the integrations. In addition we used a cut off of $`\mathrm{}_{max}`$=6 for the multipole expansion of the charge density and the potential and a cut off of $`\mathrm{}_{max}`$=3 for the wavefuctions. Finally in our calculations the core electrons are allowed to relax during the self-consistency.

In Fig. 1 we show the $`C1_b`$ structure, which consists of four fcc sublattices. The unit cell is that of a fcc lattice with four atoms as basis at A=$`(\mathrm{0\hspace{0.25em}0\hspace{0.25em}0})`$, B=$`(\frac{1}{4}\frac{1}{4}\frac{1}{4})`$, C= $`(\frac{1}{2}\frac{1}{2}\frac{1}{2})`$ and D=$`(\frac{3}{4}\frac{3}{4}\frac{3}{4})`$ in Wyckoff coordinates. In the case of NiMnSb the A site is occupied by Ni, the B site by Mn and the D site by Sb, while the C site is unoccupied. The $`C1_b`$ structure is similar to the $`L2_1`$ structure adopted by the full Heusler alloys, like Ni2MnSb where also the C site is occupied by a Ni atom. We should also mention that the zinc-blende structure adopted by a large number of semiconductors, like GaAs, ZnSe, InAs etc., is also consisting of four fcc sublattices. In the case of GaAs the A site is occupied by a Ga atom, the B site by a As atom, while the C and D sites are empty. This close structure similarity makes the Heusler alloys compatible with the existing semiconductor technology and thus very attractive for industrial applications.

## III X-MnSb Compounds with X= Co, Ni, Rh, Ir, Pd and Pt

Firstly we calculated the electronic structure of the XMnSb, with X being an element of the Co or Ni columns in the periodic table. We used as lattice parameters the experimental ones for all compounds.landolt  These compounds are known experimentally to be ferromagnets with high Curie temperatures ranging between 500 K and 700 K for the Co, Ni, Pd and Pt compounds, while the Curie temperatures of the Ir and Rh compounds are around room temperature.landolt  We should also mention here that IrMnSb is in reality crystallizing in the Ir0.92Mn1.16Sb0.92 stoichiometry.landolt  The remaining compounds are known to exhibit a small disorder,landolt  with the exception of CoMnSb.Otto89  Kaczmarska et al. have calculated using the KKR method within the coherent potential approximation the spin magnetic moments for a (Co0.5Mn0.5)2Sb system, where the Co and Mn sites are completely disordered, and found them to agree with the experimental values.Kaczmarska99  In Fig. 2 we present the spin-projected total density of states (DOS) for all the six compounds. We remark that all six compounds present a gap, which is more wide in the compounds containing Co, Rh or Ir than Ni, Pd or Pt. Sb $`p`$ states occupy the lowest part of the DOS shown in the figure, while the Sb $`s`$ states are located $``$12 eV below the Fermi level. For the Ni compound the Fermi level is at the middle of the gap and for PtMnSb at the left edge of the gap in agreement with previous full-potential linear muffin-tin orbitals method (FPLMTO) calculations on these compounds.iosif  The gap in the minority NiMnSb band is about 0.5 eV wide in good agreement with the experiment of Kirillova and collaboratorsKirillova95  who analyzing their infrared spectra estimated a gap width of $``$0.4 eV. In the case of CoMnSb the gap is considerably larger ($``$1 eV) than in the previous two compounds and the Fermi level is located at the left edge of the spin-down gap. CoMnSb has been studied theoretically by Kübler using the augmented spherical waves (ASW) method. He found a DOS similar to ours, with a large gap of comparable width and the Fermi level was also located at the left edge of the spin-minority gap.Kubler84  For the other three compounds the Fermi level is located below the gap, although in the case of PdMnSb and IrMnSb it is very near to the edge of the gap.

The DOS of the different systems are mainly characterized by the large exchange-splitting of the Mn $`d`$ states which is around 3 eV in all cases. This is clearly seen in the atom-projected DOS of NiMnSb in Fig. 4. This large exchange splitting leads to large localized spin moments at the Mn site; the existence of the localized moments has been verified also experimentally.Yablonskikh01  The localization comes from the fact that although $`d`$ electrons of Mn are itinerant, the spin-down electrons are almost excluded from the Mn site. In Table 1 we present the spin magnetic moments at the different sites for all the compounds under study. Here we should mention that in order to calculate the moments we integrate the spin-projected charge density inside every Wigner-Seitz polyhedron. In our calculations these polyhedra were the same for every atom in the $`C1_b`$ structure. Mn moments approach in the case of the Ni, Pd and Pt compounds the 4 $`\mu _B`$ and they agree perfectly with previous FPLMTO calculations.iosif  Ni, Pd and Pt are ferromagnetically coupled to Mn with small induced magnetic moments, while in all cases the Sb atom is antiferromagnetically coupled to Mn. Overall the calculated moments for the Ni, Pd and Pt compounds are in very good agreement with previous ab-initio results.iosif ; Calculations  Experimental values for the spin-moment at the Mn site can be deduced from the experiments of Kimura et al.Kimura97  by applying the sum rules to their x-ray magnetic circular dichroism spectra and the extracted moments agree nicely with our results; they found a Mn spin moment of 3.85 $`\mu _B`$ for NiMnSb, 3.95 $`\mu _B`$ for PdMnSb and 4.02 $`\mu _B`$ for PtMnSb. In the case of the Co-, Rh-, and IrMnSb compounds the spin magnetic moment of the X atom is antiparallel to the Mn localized moment and the Mn moment is generally about 0.5 $`\mu _B`$ smaller than in the Ni, Pd and Pt compounds. The Sb atom is here again antiferromagnetically coupled to the Mn atom.

The total magnetic moment in $`\mu _B`$ is just the difference between the number of spin-up occupied states and the spin-down occupied states. In the half-ferromagnetic compounds all spin-down states of the valence band are occupied and thus their total number should be, as in a semiconductor, an integer and the total magnetic moment should be also an integer since the total valence charge is an integer. A detailed discussion of the relation between the total moment and the number of electrons will be given in Section V. Here we notice only that the local moment per unit cell as given in Table 1 is close to 4 $`\mu _B`$ in the case of NiMnSb, PdMnSb and PtMnSb, which is in agreement with the half-ferromagnetic character (or nearly half-ferromagnetic character in the case of PdMnSb) observed in Fig. 2. Note that due to problems with the $`\mathrm{}_{max}`$ cutoff the KKR method can only give the correct integer number 4, if Lloyd’s formula has been used in the evaluation of the integrated density of states, which is not the case in the present calculations. We also find that the local moment of Mn is not far away from the 4 $`\mu _B`$ although there are significant (positive) contributions from the X-atoms and negative contribution from the Sb atom. In contrast to this we find that for the half-metallic CoMnSb and IrMnSb compounds the total moment is about 3 $`\mu _B`$. Also the local moment of Mn is reduced, but only by about 0.5 $`\mu _B`$. The reduction of the total moment to 3 $`\mu _B`$ is therefore accompanied by negative Co and Ir spin moments, i.e these atoms couple antiferromagnetically to the Mn moments. The reason for this behavior can be understood from the spin-polarized DOS of NiMnSb and CoMnSb shown in Fig. 3 (middle panel). The hybridization between Co and Mn is considerably larger than between Ni and Mn. Therefore the minority valence band of CoMnSb has a larger Mn admixture than the one of NiMnSb whereas the minority conduction band of CoMnSb has a larger Co admixture than the Ni admixture in the NiMnSb conduction band, while the populations of the majority bands are barely changed. As a consequence, the Mn moment is reduced by the increasing hybridization, while the Co moment becomes negative, resulting finally in a reduction of the total moment from 4 to 3 $`\mu _B`$. Here we should note that further substitution of Fe for Co leads also to a half-ferromagnetic alloy with a total spin magnetic moment of 2 $`\mu _B`$ as has been already shown by de Groot et al. in Ref. Groot86,  and shown by our calculations in Table 1. The hybridization in the minority band between the Fe and Mn $`d`$-states is even larger than between the Co and Mn atoms in the CoMnSb compound, resulting in a further decrease of the Mn moment to around 2.7 $`\mu _B`$ and a larger negative moment at the Fe site (around $``$0.7 $`\mu _B`$) compared to the Co site, which stabilize the half-ferromagnetic phase. Finally, in the case of RhMnSb the Fermi level is considerably below the gap and thus a part of the spin-down states are unoccupied leading to a total spin magnetic moment larger than the 3 $`\mu _B`$ of CoMnSb and IrMnSb.

It is also interesting to study the charge transfer in these compounds. In Table 2 we have gathered the number of electrons gained (+) or lost(-) by each atom in the different compounds with respect to the atomic total charge. To calculate them we simply integrated the total charge density inside each Wigner-Seitz polyhedron. It is obvious that the trends in this case are not like in the magnetic moments, where we found a similar behavior for isoelectronic systems. Since the $`d`$ valence wavefuctions would have about the same spatial extent for neighboring elements in the same row, we expect a similar behavior for compounds containing an X atom in the same row of the periodic table. In the case of NiMnSb and CoMnSb we have the largest charge transfer, Ni and Co atoms gain $``$0.5$`e^{}`$ and Mn and Sb atoms lose around 0.4$`e^{}`$ and 1.4$`e^{}`$, respectively (results are similar for FeMnSb). Since the 3$`d`$ wave functions are less extended than the 4$`d`$ and 5$`d`$, the atom-projected charge should be larger for Ni and Co than for the other transition metal atoms; Pd and Rh gain only $``$0.2$`e^{}`$ and for Pt and Ir the charge transfer is very small. In all the compounds under study the vacant site is found to contain a little bit more than one electron.

## IV Effect of the Lattice Parameter

In this Section we will study the influence of the lattice parameter on the electronic and magnetic properties of the $`C1_b`$ Heusler alloys. Before starting this discussion we should mention that the generalized gradient approximation (GGA)GGA  as expected gives better results than LDA concerning the equilibrium lattice parameters and as it has been already showniosif  GGA equilibrium lattice parameter differs only slightly from the experimental lattice constant. Moreover our tests showed that for the same lattice parameter LDA and GGA give exactly the same results for the gap and the position of the Fermi level with respect to it, although they produce slightly different spin magnetic moments. So the use of LDA and of the experimental lattice parameter should be considered enough to accurately describe the experimental situation. In Fig. 3 we have plotted the DOS for CoMnSb and NiMnSb when we contract and expand the lattice parameter by 2% with respect to the experimental lattice constant. Either expansion or contraction results in a practically rigid shift of the bands with small rearrangements of the shape of the peaks to account for charge neutrality. Expansion moves the Fermi level deeper in energy, i.e. closer to the minority occupied states, while contraction moves the Fermi level higher in energy. Especially in the case of PdMnSb and IrMnSb, where the Fermi level was near the left edge of the gap, a contraction by 2% is enough to move the Fermi level inside the gap, as it was already shown in the case of PdMnSb.iosif  This can be easily understood in terms of the behavior of the $`p`$ electrons of the Sb atom. When we make a contraction then we squeeze mainly the delocalized $`p`$ electrons of Sb, as the $`d`$ electrons of the transition metal atoms are already well localized. So the Sb $`p`$ states move higher in energy compared to the $`d`$ electrons of the transition metal and the Mn atom and due to charge neutrality also the Fermi level moves higher in energy compared to the experimental lattice constant case. Expansion has the opposite effect.

Also the magnetic moments change with the lattice parameter and in Table 3 we have gathered, for the cases shown in Fig. 3, the spin magnetic moments. As will be discussed below the total magnetic moment does not change and remains close to 4 $`\mu _B`$ for NiMnSb and to 3 $`\mu _B`$ for CoMnSb, as in all cases the Fermi level falls inside the gap and the number of spin-down occupied states does not change; even in CoMnSb, when we contract by 2%, the Fermi level is just below the left edge of the gap. When we expand NiMnSb the Ni spin moment decreases, while the Mn spin moment increases. Expansion and contraction change the atom-projected charges by less than 0.01 electron with respect to the experimental lattice constant. Thus any moment changes are accompanied by changes of equal magnitude, but opposite sign in the population of the local majority and minority states. When the lattice is expanded, the Mn goes towards a more atomiclike situation and its magnetic moment increases while the hybridization with the Ni $`d`$ states decreases. The opposite situation occurs when we contract NiMnSb; Mn moment decreases, hybridization with Ni $`d`$ states increases and so does the Ni spin magnetic moment. A similar trend is observed for CoMnSb. The Mn moments increases with expansion and decreases with contraction, while the Co moment, coupling antiparallel to Mn in the unexpanded lattice, decreases on expansion to larger negative values and increases on contraction to slightly positive values. So finally the lattice parameter has a significant effect on the magnetic properties of the Heusler alloys, with the local moments changing substantially, but the total moment and the local charges being stable.

## V Origin of the Gap

The gap basically arises from the covalent hybridization between the lower-energy $`d`$ states of the high-valent transition metal (TM) atom like Ni or Co and the higher-energy $`d`$ states of the lower-valent TM atom, leading to the formation of bonding and antibonding bands with a gap in between. The bonding hybrids are localized mainly at the high-valent TM atom site while the unoccupied antibonding states mainly at the lower-valent TM atom site. For instance in Fig. 4 the minority occupied bonding $`d`$ states are mainly of Ni character while the unoccupied antibonding states are mainly of Mn character. Similarly to the situation of the elemental and compound semiconductors, these structures are particularly stable when only the bonding states are occupied. In binary TM alloys this situation usually does not occur, since the total charge is too large to be accommodated in the bonding hybrids only, or, if this is possible, the covalent hybridization is not sufficient to form a gap, at least not for the close-packed structures of the transition metal alloys (see below).

For these reasons the $`sp`$-elements like Sb play an important role for the existence of the Heusler alloys with a gap at the $`E_F`$. While an Sb atom has 5 valence electrons (5$`s^2`$, 5$`p^3`$), in the NiMnSb compound each Sb atom introduces a deep lying $`s`$-band, at about -12 eV, and three $`p`$-bands being pushed by hybridization below the center of the $`d`$-bands. These $`s`$\- and $`p`$-bands accommodate a total of 8 electrons per unit cell, so that formally Sb acts as a triple charged Sb-3 ion. Analogously, a Te-atom behaves in these compounds as a Te-2 ion and a Sn-atom as a Sn-4 ion. This does not mean, that locally such a large charge transfer exists. In fact, the $`p`$-states strongly hybridize with the TM $`d`$-states and the charge in these bands is delocalized. Table 2 shows that locally Sb even looses about one electron. What counts is, that the $`s`$\- and $`p`$-bands accommodate 8 electrons per unit cell, thus effectively reducing the $`d`$-charge of the TM atoms. Since the bonding $`d`$-bands introduced above can accommodate 10 electrons, one expects therefore that the non-magnetic Heusler alloy with 18 valence electrons per unit cell are particularly stable and have a gap at $`E_F`$, i.e. are semiconducting, which requires, of course, a sufficient strong covalency between the TM partners for the gap to exist. This “18-electron rule” was recently derived by Jung et al. based on ionic arguments.jung  Examples for the semiconducting $`C1_b`$ Heusler alloys are CoTiSb and NiTiSn.Tobola98  In the case of CoTiSb the Sb atom brings 5 valence electrons and the Co and Ti atoms 9 and 4, respectively. Of the 13 TM electrons 3 are catched by the Sb atom, so that the remaining 10 electrons just fill the bonding $`d`$-bands. In the case of NiTiSn, the Ni atom brings in one more electron than Co, but the Sn atom with 4 valence electrons catches away in addition 4 $`d`$-electrons, so that again 10 electrons remain for the bonding $`d`$ bands.

Also for systems with more (or less) than 18 electrons, the gap can still exist. These systems are no longer semiconducting and loose part of the stability, since then also anti-bonding states are occupied (or not all bonding states are occupied). An example is the paramagnetic DOS of NiMnSb, shown in Fig. 4. Of the 22 valence electrons, four have to be accommodated in the antibonding $`d`$-bands. The high DOS at $`E_F`$ signalizes that the Stoner criterium is met so that in $`C1_b`$ structure NiMnSb should be a ferromagnet. Of the possible magnetic states, the half-metallic states, as shown by the spin polarized DOS of NiMnSb in Fig. 4, is particularly favored due to the gap at $`E_F`$ in the minority band. Thus for these half-metallic Heusler alloys the 18-electron rule for the semiconducting Heusler is replaced by a 9-electron rule for the number of minority electrons. By denoting the total number of valence electrons by $`Z_t`$, being an integer itself, the total moment $`M_t`$ per unit cell is then given by the simple rule $`M_t=Z_t18`$ in $`\mu _B`$, since $`Z_t18`$ gives the number of uncompensated spins. Thus the total moment $`M_t`$ is an integer quantity, assuming the values 0, 1, 2, 3, 4 and 5 if $`Z_t`$18. The value 0 corresponds to the semiconducting phase and the value 5 to the maximal moment when all 10 majority $`d`$-states are filled.

Our explanation differs from the one of de Groot and his collaborators in the pioneering paper of 1983.groot  There, the gap has been discussed in terms of the interaction between the Mn and Sb atoms, and the Ni atom has been completely omitted from the discussion. But Mn and Sb are second-neighbors and their hybridization is much weaker than between the Mn and Ni atoms which are first-neighbors which clearly shows up in Fig. 4. Furthermore the states at the edges of the gap are of Mn and Ni character, and Sb has a very small weight contrary to the explanation of de Groot et al. that proposed that the states just below the gap are of Sb character. To further demonstrate the importance of the $`d`$-$`d`$ hybridization for the gap, we have performed ground state calculations for NiMn in the zinc-blende structure, i.e. by replacing the Sb atom in the $`C1_b`$ structure of NiMnSb by a vacant site, but using the lattice parameter of NiMnSb. The calculations, as shown in Fig. 5a, yield a pseudogap in the minority gap at $`E_F`$. For the hypothetical isoelectronic compound PtMn, the analogous calculation yields by using the lattice constant of PtMnSb, a real gap at $`E_F`$. In this case the minority valence band consists of a low-lying $`s`$-band and 5 bonding $`d`$-bands of mostly Pt character, while the minority conduction band is formed by 5 antibonding $`d`$-bands of mostly Mn character. Thus the rule for the total moments, $`M_t=Z_t18`$, is for this alloy replaced by $`M_t=Z_t12`$, due to the six minority valence bands. For PtMn this yields $`M_t`$=17-12=5$`\mu _B`$, which is indeed obtained in the calculations. Thus the Sb atom is not necessary for the formation of the gap (but plays a crucial role to stabilize these materials as TM alloys like PtMn or NiMn do not favor such an open structure).

To further elucidate the difference between our interpretation and the one in Ref. groot,  we have drawn in the lower panel of Fig. 5 the site projected DOS of NiMnSb for the bands at the $`\mathrm{\Gamma }`$ point; we have used a small imaginary part of the energy to better see the size of the contributions from different sites. Note here that the character of the wavefunctions at the $`\mathrm{\Gamma }`$-point coincides with the character of the real space wavefunctions. The three panels show the contribution of the Sb $`p`$-states, Ni $`d`$-states and Mn $`d`$-states to the bands at $`\mathrm{\Gamma }`$. We do not present the full band structure since it is similar to the one already presented in Ref. groot, . There is a band very low in energy, around 12 eV below the Fermi level, which is provided by the $`s`$ electrons of Sb (not shown in the figure). The next triple degenerated band at $``$ 3.5 eV below the Fermi level is originating from the $`p`$ electrons of Sb and has a strong admixture of Ni $`d`$ states. As we have already mentioned the $`p`$ states of Sb couple strongly to $`d`$ TM states and more precisely to the $`t_{2g}`$ hybrids which transform following the same representation in the case of the tetrahedral symmetry $`T_d`$. Through this mechanism this band created mainly by the $`p`$ electrons of Sb accommodates also transition metal $`d`$ electrons reducing the effective $`d`$ charge that can be therefore accommodated in the higher bands. Just above this band we find the double degenerated band created by the $`e_g`$ electrons of the transition metal atoms. Finally, the triple degenerated band just below the Fermi level is created by the bonding $`t_{2g}`$ states of Ni and Mn with a tiny admixture of Sb $`p`$ electrons. Above the band gap we find the antibonding double degenerated $`e_g`$ TM states and the triple degenerated $`t_{2g}`$ states. The band created by the latter ones has a strong admixture of Sb-$`p`$ states. This admixture of Sb $`p`$-states to the Mn-dominated $`t_{2g}`$ band is sizeable. However it occurs only at the $`\mathrm{\Gamma }`$ point. When averaged over the full-Brillouin zone, the Sb-admixture in the conduction band is tiny as can be seen in Fig. 4.

Thus our explanation of the valence and conduction bands is internally consistent. It explains the existence of exactly 9 minority valence bands and simultaneously describes the magnetic properties of these compounds. With small modifications it can be also extended to explain the properties of the half-ferromagnetic full-Heusler alloys like Co2MnGe.iosifunpubl  Nevertheless the Sb atoms or in general the $`sp`$ atoms are important for the properties of the Heusler alloys. Firstly they stabilize the $`C1_b`$ structure, being very unusual for transition metal compounds. Secondly they provide the four low-lying $`s`$\- and $`p`$-bands, which can be filled with additional $`d`$-states. Thus by varying the valence of the $`sp`$ atoms, the total moments follow the rule $`M_t=Z_t18`$ describing a rich variety of possible magnetic properties.

Here we want also to point to the similarities of the above moment behavior to the well-known Slater-Pauling curve for the TM alloys.Kubler84  The difference is, that in the Heusler alloys the TM minority population is fixed at 5 and the screening is achieved by filling the majority band, while in the binary TM alloys the majority band is filled and the charge neutrality is achieved by filling the minority states. As a result, for the Heusler alloys the moment increases with the total charge $`Z_t`$, while in the TM binary alloys it decreases with increasing $`Z_t`$, since the total moment is given by $`M_t10Z_t`$.

## VI Slater-Pauling curve and the role of the lower-valent transition metal atom

As we mentioned in the last paragraph above the half-ferromagnetic Heusler alloys follow the Slater-Pauling curve at least when we change the higher-valent transition element (substituting Co or Fe for Ni). Here we want to study this behavior, when we vary the valence of the lower-valent (i.e. magnetic) transition metal atom. Thus we substitute V, Cr and Fe for Mn in the NiMnSb and CoMnSb compounds using the experimental lattice constants of the two Mn compounds. Only NiVSb and CoVSb exist experimentally. NiVSb crystallizes in a Ni2In hexagonal structure.NiVSb  KKR calculations by Tobola and Pierre show that this is energetically the most favorable structure due to the fact the Fermi level falls inside a peak of the spin-up states.Tobola00  On the other hand CoVSb crystallizes in the $`C1_b`$ structure presented in Fig. 1 and it has been studied using first-principle calculations by Tobola et al.Tobola98  who have shown that it is also a half-ferromagnetic material with a total spin moment of 1 $`\mu _B`$. Its experimental lattice constant of 5.801Ålandolt  is very close to the one of CoMnSb (5.853Å) and our results are similar for both of them.

In Table 4 we present the spin magnetic moments for all these compounds and in Fig. 6 the calculated total DOS for the NiYSb alloys assuming that all these compounds are ferromagnetic (results are similar for the CoYSb compounds). The compounds containing V and Cr are also half-ferromagnetic as NiMnSb and CoMnSb. As can be seen in Table 4 when we substitute Cr for Mn we mainly depopulate one spin-up $`d`$ state of the lower-valent transition metal atom and thus the spin magnetic moment of this atom is reduced practically by 1 $`\mu _B`$. A similar phenomenon occurs when we substitute V for Cr. This behavior is reflected in the smaller exchange-splitting of the V and Cr $`d`$ bands compared to the Mn bands as can be seen in Fig. 6. These compounds keep the half-ferromagnetic character of NiMnSb and CoMnSb and therefore their total spin magnetic moments follow the Slater-Pauling curve imposed by the “9-electron minority gap” rule. The compound with 22 valence electrons (NiMnSb) has a total spin moment of 4 $`\mu _B`$, the compounds with 21 valence electrons (NiCrSb and CoMnSb) 3 $`\mu _B`$, the compounds with 20 valence electrons (NiVSb and CoCrSb) 2 $`\mu _B`$ and finally CoVSb that has only 19 electrons has a total spin moment of 1 $`\mu _B`$. Here we should remind that CoTiSb, an 18-electrons system, is a semiconductor.

As a last test we have substituted Fe for Mn in CoMnSb and NiMnSb, but both CoFeSb and NiFeSb loose their half-ferromagnetic character. In the case of NiFeSb the majority $`d`$-states are already fully occupied as in NiMnSb, thus the additional electron has to be screened by the minority $`d`$-states, so that the Fermi level falls into the minority Fe states and the half-metallicity is lost; for half-metallicity a total moment of 5 $`\mu _B`$ would be required which is clearly not possible. For CoFeSb the situation is more delicate. This system has 22 valence electrons and if it would be a half-ferromagnet it should have a total spin-moment of 4 $`\mu _B`$ like NiMnSb. In reality our calculations indicate that the Fermi level is slightly above the gap and the total spin-moment is slightly smaller than 4 $`\mu _B`$. The Fe atom possesses a comparable spin-moment in both NiFeSb and CoFeSb compounds contrary to the behavior of the V, Cr and Mn atoms. Furthermore, contrary to the other Co compounds presented in Table 4 in the case of CoFeSb the Co and the lower-valent TM atom (Fe) are ferromagnetically coupled.

## VII Role of the $`sp`$ Atom

In this Section we will continue our study on the role of the $`sp`$ atom in the electronic properties of a $`C1_b`$ compound. We performed calculations using the same lattice parameter as with NiMnSb but substituting Sb by another $`sp`$ atom in the periodic table and in Fig. 7 we present the obtained spin-projected DOS. For the presentation we ordered them following the position of the $`sp`$ atom in the periodic table. Firstly we will discuss the trend along a row in the periodic table and more precisely the substitution of Sb by In and Sn that have one and two less valence electrons, respectively, and Te that has one electron more than Sb. It is obvious looking at Fig. 7 than the substitution of In, Sn or Te for Sb changes the number of valence electrons and the position of the Fermi level with respect to the gap to account for this extra or missing $`p`$ electrons. So for Te the Fermi level is above the spin-down gap while for Sn it is below the gap and for In it is even lower than Sn. The change of the position of the Fermi level is accompanied by changes in the shape of the peaks to account for charge neutrality. The same trend can be found along all the other rows presented in this figure. Thus the change of the valence of the $`sp`$ atom does not preserve the half-ferromagnetic character of NiMnSb, but rather leads to a shift of the Fermi level analogous to a rigid band model. The only exception from this rule is NiMnSe, which is nearly half-metallic. Here we see big changes in the majority band, where antibonding $`p`$-$`d`$ states, which are usually above $`E_F`$, are shifted below the Fermi level, thus increasing the total moment to 4.86 $`\mu _B`$, i.e. to nearly 5 $`\mu _B`$.

More interesting is the substitution of Sb by an isoelectronic atom. Substituting Bi for Sb produces a similar DOS with the Fermi level being at the middle of the gap as for NiMnSb. If now we substitute As for Sb then the Fermi level moves and now it is found at the left edge of the gap. In the case of NiMnSb and NiMnBi the majority $`p`$ states of Sb(Bi) hybridize stronger with the $`d`$ states of the TM atoms and thus they extent higher in energy compared to the $`p`$ states of As in NiMnAs. As a result the Fermi level is deeper in energy in the case of the As-compound. Presumably for the correct lattice constant of NiMnAs, being somewhat smaller than the one of NiMnSb used in the calculation, the Fermi energy would move again into the gap.

The spin moments are similar for compounds containing $`sp`$ atoms in the same column. For example Ni spin magnetic moment is around $``$0.2 $`\mu _B`$ for the Al, Ga, In and Tl based compounds , practically zero for the Si, Ge, Sn and Pb compounds, it increases again to $``$0.2-0.3 $`\mu _B`$ for the As, Sb and Bi compounds and it reaches $``$0.5 $`\mu _B`$ for the Se and Te compounds. In Table 5 we present the spin magnetic moments for compounds containing In, Sn, Sb and Te to give an estimation of the spin moments in the other compounds. Of course we should keep in mind that all these calculations have been performed at the NiMnSb experimental lattice constant and the position of the Fermi level would change at the real lattice parameters.Brandao94  But to our knowledge none of this compounds has been yet studied experimentally with the exception of NiMnAs which was found to crystallize in the hexagonal Fe2P structure,NiMnAs  but modern techniques like molecular beam epitaxy may enable its growth in the $`C1_b`$ structure.

In conclusion substituting the $`sp`$ atom in NiMnSb destroys the half-metallicity. In a first approximation, the $`sp`$-elements act as acceptors and the Fermi level is shifted in a rigid band model.

## VIII Conclusion

In this contribution we have studied in detail the electronic properties of the half-ferromagnetic Heusler alloys and mainly focused on the appearance of the gap and the related magnetic properties. We have shown using the full-potential version of the screened KKR method that the gap in the $`C1_b`$ compounds is imposed by the lattice structure. As in the diamond and zinc-blende structures of the semiconductors, the hybridization splits both the spin-up and spin-down $`d`$ bands. While systems with 18 valence electrons, like CoTiSb, are semiconductors, in the systems with a larger number of valence electrons also antibonding states are populated and the paramagnetic phase becomes unstable. The half-ferromagnetic phase is favorable as the system can gain energy when the Fermi level falls within the gap of the minority band. It is stabilized by the large exchange splitting of the lower-valent transition metal atom and by the $`sp`$ atom which creates one $`s`$ and three $`p`$ bands lying low in energy and which accommodate transition metals valence electrons. The minority occupied bands accommodate a total of nine electrons (the minority bonding transition-metal $`d`$ states accommodate 5 electrons) and the total magnetic moment in $`\mu _B`$ is just the difference between the total number of valence electrons and $`2\times 9`$. As a result of this simple rule for the total magnetic moment the half-ferromagnetic Heusler compounds follow the Slater-Pauling curve. We have verified this behavior in the case of the NiYSb and CoYSb compounds where Y accounts for V, Cr and Mn. In the case of NiFeSb also minority antibonding states are populated and the half-ferromagnetic character is lost. Changing the lattice parameter results in shifting the Fermi level without destroying the gap. The majority states of the $`sp`$ atom atom play also an important role as the extent of the $`p`$ states through their hybridization with the $`d`$ states determines the position of the Fermi level with respect to the gap. Changing the $`sp`$ atom results in a practically rigid shift of the bands destroying the half-metallicity.

###### Acknowledgements.

The authors acknowledge financial support from the RT Network of Computational Magnetoelectronics (contract RTN1-1999-00145) of the European Commission.


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# Optimal stability and instability results for a class of nearly integrable Hamiltonian systems

## 1 Introduction

We outline in this Note some recent results on Arnold’s diffusion obtained in  where we refer for complete proofs. We consider nearly integrable non-isochronous Hamiltonian systems described by

$$_\mu =\frac{I^2}{2}+\frac{p^2}{2}+(\mathrm{cos}q1)+\mu f(I,p,\phi ,q,t),$$
(1)
where $`(\phi ,q,t)𝐓^d\times 𝐓^1\times 𝐓^1`$ are the angle variables, $`(I,p)𝐑^d\times 𝐑^1`$ are the action variables and $`\mu 0`$ is a small real parameter. The Hamiltonian system associated with $`_\mu `$ writes

$$\dot{\phi }=I+\mu _If,\dot{I}=\mu _\phi f,\dot{q}=p+\mu _pf,\dot{p}=\mathrm{sin}q\mu _qf.$$
$`(𝒮_\mu )`$
The perturbation $`f`$ is assumed, as in , to be a trigonometric polynomial of order $`N`$ in $`\phi `$ and $`t`$, namely

$$f(I,p,\phi ,q,t)=\underset{|(n,l)|N}{}f_{n,l}(I,p,q)exp^{\mathrm{i}(n\phi +lt)}.$$
(2)
$`(𝒮_\mu )`$ describes a system of $`d`$ “rotators” weakly coupled with a pendulum through a small periodically time dependent perturbation term. The unperturbed Hamiltonian system $`(𝒮_0)`$ is completely integrable and, in particular, the energy $`I_i^2/2`$ of each rotator is a constant of the motion. The problem of Arnold diffusion in this context is whether, for $`\mu 0`$, there exist motions whose net effect is to transfer $`O(1)`$-energy among the rotators. A natural complementary question regards the time of stability (or instability) for the perturbed system: what is the minimal time to produce an $`O(1)`$-exchange of energy, if any takes place, among the rotators?
The mechanism proposed in  to prove the existence of Arnold diffusion and thereafter become classical, is the following one. The unperturbed Hamiltonian system $`(𝒮_0)`$ admits a continuous family of $`d`$-dimensional partially hyperbolic invariant tori $`𝒯_\omega =\{\phi 𝐓^d,I=\omega ,q=p=0\}`$ possessing stable and unstable manifolds $`W_0^s(𝒯_\omega )=W_0^u(𝒯_\omega )=`$ $`\{\phi 𝐓^d,I=\omega ,(p^2/2)+(\mathrm{cos}q1)=0\}`$. The method used in  to produce unstable orbits relies on the construction, for $`\mu 0,`$ of “transition chains” of perturbed partially hyperbolic tori $`𝒯_\omega ^\mu `$ close to $`𝒯_\omega `$ connected one to another by heteroclinic orbits. Therefore in general the first step is to prove the persistence of such hyperbolic tori $`𝒯_\omega ^\mu `$ for $`\mu 0`$ small enough, and to show that its perturbed stable and unstable manifolds $`W_\mu ^s(𝒯_\omega ^\mu )`$ and $`W_\mu ^u(𝒯_\omega ^\mu )`$ split and intersect transversally (“splitting problem”). The second step is to find a transition chain of perturbed tori: this is a difficult task since, for general non-isochronous systems, the surviving perturbed tori $`𝒯_\omega ^\mu `$ are separated by the gaps appearing in KAM constructions. Two perturbed invariant tori $`𝒯_\omega ^\mu `$ and $`𝒯_\omega ^{}^\mu `$ could be too distant one from the other, forbidding the existence of an heteroclinic intersection between $`W_\mu ^u(𝒯_\omega ^\mu )`$ and $`W_\mu ^s(𝒯_\omega ^{}^\mu )`$: this is the famous “gap problem”. In  this difficulty is bypassed by the peculiar choice of the perturbation $`f(I,\phi ,p,q,t)=(\mathrm{cos}q1)f(\phi ,t)`$, whose gradient vanishes on the unperturbed tori $`𝒯_\omega `$, leaving them all invariant also for $`\mu 0`$. The final step is to prove, by a “shadowing argument”, the existence of a true diffusion orbit, close to a given transition chain of tori, for which the action variables $`I`$ undergo a drift of $`O(1)`$ in a certain time $`T_d`$ called the diffusion time.

The first paper proving Arnold diffusion in presence of perturbations not preserving the unperturbed tori was . Extending Arnold’s analysis, it is proved in  that, if the perturbation is a trigonometric polynomial in the angles $`\phi `$, then, in some regions of phase space, the “density” of perturbed invariant tori is high enough for the construction of a transition chain.

Regarding the shadowing problem, geometrical method, see e.g. , , , , and variational ones, see e.g. , have been applied, in the last years, in order to prove the existence of diffusion orbits shadowing a given transition chain of tori and to estimate the diffusion time. We also quote the important paper  which, even if dealing only with the Arnold’s model perturbation, has obtained, using variational methods, very good time diffusion estimates and has introduced new ideas for studying the shadowing problem. For isochronous systems new variational results concerning the shadowing and the splitting problem have been obtained in ,  and .
In this Note we describe an alternative mechanism, proposed in , to produce diffusion orbits. This method is not based on the existence of transition chains of tori, namely it avoids the KAM construction of the perturbed hyperbolic tori, proving directly the existence of a drifting orbit as a local minimum of an action functional, see Theorem 2.1. At the same time this variational approach achieves the optimal diffusion time $`T_d=O((1/\mu )\mathrm{ln}(1/\mu ))`$, see (4). We also prove that our time diffusion estimate is the optimal one as a consequence of a general stability result, Theorem 2.2, proved via classical perturbation theory. As in  our diffusion orbit will not connect any two arbitrary frequencies of the action space, even if we manage to connect more frequencies than in , proving the drift also in some regions of phase space where transition chains might not exist. Clearly if the perturbation is chosen as in Arnold’s example we can drift in all phase the space with no restriction, see Theorem (2.3).
Actually our variational shadowing technique is not restricted to the a-priori unstable case, but would allow, in the same spirit of ,  and , once a “splitting property” is somehow proved, to get diffusion orbits with the best diffusion time (in terms of some measure of the splitting).
In conclusion the results and the method described in this Note constitute a further step in a research line, started in - and , whose aim is to find new mechanisms for proving Arnold diffusion. We expect that these variational methods could be suitably refined in order to prove the existence of drifting orbits in the whole phase space, and also for generic analytic perturbations. Another possible application of these methods could regard infinite dimensional Hamiltonian systems where the existence of “transition chains of infinite dimensional hyperbolic tori” is far for being proved.
Acknowledgments: Part of this paper was written when the third author was visiting SISSA in Trieste. He thanks Prof. A. Ambrosetti and the staff of SISSA for their kind hospitality.

## 2 Main results

For simplicity, even if not really necessary, when proving the existence of diffusion orbits, we assume $`f`$ to be a purely spatial perturbation, namely $`f(\phi ,q,t)=_{|(n,l)|N}f_{n,l}(q)exp(\mathrm{i}(n\phi +lt))`$. The functions $`f_{n,l}`$ are assumed to be smooth.

Let us define the “resonant web” $`𝒟_N`$, formed by the frequencies $`\omega `$ “resonant with the perturbation”,

$$𝒟_N:=\left\{\omega 𝐑^d\right|(n,l)𝐙^{d+1}\mathrm{s}.\mathrm{t}\mathrm{.\; 0}<|(n,l)|N\mathrm{and}\omega n+l=0\}=_{0<|(n,l)|N}E_{n,l}$$
(3)
where $`E_{n,l}:=\{\omega 𝐑^d|\omega n+l=0\}`$. Let us also consider the Poincaré-Melnikov primitive

$$\mathrm{\Gamma }(\omega ,\phi _0,\theta _0):=_𝐑\left[f(\omega t+\phi _0,q_0(t),t+\theta _0)f(\omega t+\phi _0,0,t+\theta _0)\right]𝑑t,$$

where $`q_0(t)=4\mathrm{arctan}(\mathrm{exp}t)`$ is the unperturbed separatrix of the pendulum satisfying $`q_0(0)=\pi `$.

The next theorem states that, for any connected component $`𝒞𝒟_N^c`$, $`\omega _I,\omega _F𝒞`$, there exists a solution of $`(𝒮_\mu )`$ connecting a $`O(\mu )`$-neighborhood of $`𝒯_{\omega _I}`$ to a $`O(\mu )`$-neighborhood of $`𝒯_{\omega _F}`$, in a time-interval of length $`T_d=O((1/\mu )|\mathrm{log}\mu |)`$.

###### Theorem 2.1

Let $`𝒞`$ be a connected component of $`𝒟_N^c`$, $`\omega _I,\omega _F𝒞`$ and let $`\gamma :[0,L]𝒞`$ be a smooth embedding such that $`\gamma (0)=\omega _I`$ and $`\gamma (L)=\omega _F`$. Assume that $`\omega :=\gamma (s)`$ $`(s[0,L])`$, $`\mathrm{\Gamma }(\omega ,,)`$ possesses a non-degenerate minimum $`(\phi _0^\omega ,\theta _0^\omega )`$. Then $`\eta >0`$ there exists $`\mu _0:=\mu _0(\gamma ,\eta )>0`$ and $`C:=C(\gamma )>0`$ such that $`0<\mu \mu _0`$ there exists a solution $`(\phi _\mu (t),q_\mu (t),`$ $`I_\mu (t),p_\mu (t))`$ of $`(𝒮_\mu )`$ and two instants $`\tau _1<\tau _2`$ such that $`I_\mu (\tau _1)=\omega _I+O(\mu )`$, $`I_\mu (\tau _2)=\omega _F+O(\mu )`$,

$$|\tau _2\tau _1|\frac{C}{\mu }|\mathrm{log}\mu |$$
(4)
and $`\mathrm{dist}(I_\mu (t),\gamma )<\eta `$ for all $`\tau _1t\tau _2`$.

We can also build diffusion orbits approaching the boundaries of $`𝒟_N`$ at distances as small as a certain power of $`\mu `$: see for a precise statement Theorem 6.1 of . Theorem 2.1 improves the corresponding result in  which enables to connect any two frequencies $`\omega _I`$ and $`\omega _F`$ belonging to the same connected component $`𝒞𝒟_{N_1}^c`$ for $`N_1=14dN`$ and with dist$`(\{\omega _I,\omega _F\},𝒟_{N_1})=O(1)`$. As already said such restriction of  arises because transition chains might not exist in the whole $`𝒞𝒟_N^c`$.

Theorem 2.1 improves also the known time-estimates on the diffusion time. The first estimate on the diffusion time obtained by geometrical method in  is $`T_d=O(\mathrm{exp}(1/\mu ^2))`$. In --, still by geometrical methods, and in , by means of Mather’s theory, the diffusion time has been proved to be just polynomially long in the splitting $`\mu `$ (the splitting angles between the perturbed stable and unstable manifolds $`W_\mu ^{s,u}(𝒯_\omega ^\mu )`$ at a homoclinic point are, by classical Poincaré-Melnikov theory, $`O(\mu )`$). We note that the variational method proposed by Bessi in  had already given, even if in the case of perturbations preserving all the unperturbed tori, the time diffusion estimate $`T_d=O(1/\mu ^2)`$. For isochronous systems the estimate on the diffusion time $`T_d=O((1/\mu )|\mathrm{ln}\mu |)`$ has already been obtained in -. Very recently, in , the diffusion time has been estimated as $`T_d=O((1/\mu )|\mathrm{log}\mu |)`$ by a method which uses “hyperbolic periodic orbits”; however the result of  is of local nature: the previous estimate holds only for diffusion orbits shadowing a transition chain close to some torus run with diophantine flow.

Our next statement (a stability result) concludes this quest of the minimal diffusion time $`T_d`$ : it proves the optimality of our estimate $`T_d=O((1/\mu )|\mathrm{log}\mu |)`$.

###### Theorem 2.2

Let $`f(I,\phi ,p,q,t)`$ be as in (2), where the $`f_{n,l}`$ ($`|(n,l)|N`$) are analytic functions. Then $`\kappa ,\overline{r},\stackrel{~}{r}>0`$ there exist $`\kappa _0,\mu _1>0`$ such that $`\mathrm{\hspace{0.17em}0}<\mu \mu _1`$, any solution $`(I(t),\phi (t),q(t),p(t))`$ of $`(𝒮_\mu )`$ with $`|I(0)|\overline{r}`$ and $`|p(0)|\stackrel{~}{r}`$ satisfies

$$|I(t)I(0)|\kappa ,|t|\frac{\kappa _0}{\mu }\mathrm{ln}\frac{1}{\mu }.$$
(5)
Actually the proof of Theorem 2.2 contains much more information: in particular the stability time (5) is sharp only for orbits lying close to the separatrices. On the other hand the orbits lying far away from the separatrices are much more stable, namely exponentially stable in time according to Nekhoroshev type time estimates, see (6). Indeed the diffusion orbit of Theorem 2.1 is found (as a local minimum of an action functional) close to some pseudo-diffusion orbit whose $`(q,p)`$ variables stay close to the separatrices of the pendulum (turning $`O(1/\mu )`$ times around them).
As a byproduct of the techniques developed in this paper we have the following result concerning “Arnold’s example”

###### Theorem 2.3

Let $`f(\phi ,q,t):=(1\mathrm{cos}q)\stackrel{~}{f}(\phi ,t)`$. Assume that for some smooth embedding $`\gamma :[0,L]𝐑^d`$, with $`\gamma (0)=\omega _I`$ and $`\gamma (L)=\omega _F`$, $`\omega :=\gamma (s)`$ $`(s[0,L])`$, $`\mathrm{\Gamma }(\omega ,,)`$ possesses a non-degenerate minimum $`(\phi _0^\omega ,\theta _0^\omega )`$. Then $`\eta >0`$ there exists $`\mu _0:=\mu _0(\gamma ,\eta )>0`$, and $`C:=C(\gamma )>0`$ such that $`0<\mu \mu _0`$ there exists a heteroclinic orbit ($`\eta `$-close to $`\gamma `$) connecting the invariant tori $`𝒯_{\omega _I}`$ and $`𝒯_{\omega _F}`$. Moreover the diffusion time $`T_d`$ needed to go from a $`\mu `$-neighbourhood of $`𝒯_{\omega _I}`$ to a $`\mu `$-neighbourhood of $`𝒯_{\omega _F}`$ is bounded by $`T_d(C/\mu )|\mathrm{log}\mu |`$.

The method of proof of Theorem 2.1 (and Theorem 2.3) relies on a finite dimensional reduction of Lyapunov-Schmidt type, variational in nature, introduced in  and later extended in , and  to the problem of Arnold diffusion. The diffusion orbit of Theorem 2.1 (and Theorem 2.3) is found as a local minimum of the action functional close to some pseudo-diffusion orbit whose $`(q,p)`$ variables move along the separatrices of the pendulum. The pseudo-diffusion orbits, constructed by the Implicit Function Theorem, are true solutions of $`(𝒮_\mu )`$ except possibly at some instants $`\theta _i`$, for $`i=1,\mathrm{},k`$, when they are glued continuously at the section $`\{q=\pi ,\mathrm{mod}2\pi 𝐙\}`$ but the speeds $`(\dot{q}_\mu (\theta _i),\dot{\phi }_\mu (\theta _i))=(p_\mu (\theta _i),I_\mu (\theta _i))`$ may possibly have a jump, see lemma 3.1 of . The time interval $`T_s=\theta _{i+1}\theta _i`$ is heuristically the time required to perform a single transition during which the rotators can exchange $`O(\mu )`$-energy, i.e. the action variables vary of $`O(\mu )`$. During each transition we can exchange only $`O(\mu )`$-energy since the splitting is $`O(\mu )`$-large. Hence in order to exchange $`O(1)`$ energy the number of transitions required will be $`k=O(1/\mathrm{splitting})=O(1/\mu )`$.
We underline that the question of finding the optimal time and the mechanism for which we can avoid the construction of true transition chains of tori are deeply connected. Indeed the main reason for which our drifting technique avoids the construction of KAM tori is the following one: if the time to perform a simple transition $`T_s`$ is, say, just $`T_s=O(|\mathrm{ln}\mu |)`$ then, on such short time intervals, it is easy to approximate the action functional with the unperturbed solutions living on the stable and unstable manifolds of the unperturbed tori $`W^s(𝒯_\omega )=W^u(𝒯_\omega )=\{(\phi ,\omega ,q,p)|p^2/2+(\mathrm{cos}q1)=0\}`$, see lemma 5.6 of . In this way we do not need to construct the true hyperbolic tori $`𝒯_\omega ^\mu `$ close to $`𝒯_\omega `$ (actually for our approximation we only need the time for a single transition to be $`T_s<<1/\mu `$).
The fact that it is possible to perform a single transition in a very short time interval like $`|\mathrm{ln}\mu |`$ is not obvious at all. In  the time to perform a single transition, in the example of Arnold, is $`O(1/\mu )`$. This time separation arises in order to ensure that the variations of the action functional of the rotators are small compared with the (positive definite) second derivative of the Poincaré-Melnikov primitive at its minimum point. Unfortunately this time is too long to make directly our approximations of the action functional. The key observation that enables us to perform a single transition in a very short time interval concerns the behaviour the “gradient flow” of the unperturbed action functional of the rotators. In section 6 of  it is shown that the variations of the action of the rotators are small, even on time intervals $`T_s<<1/\mu `$, and do not “destroy” the minimum of the Poincaré-Melnikov primitive.
When trying to build a pseudo-diffusion orbit which performs single transitions in very short time intervals we encounter another difficulty linked with the ergodization time. The time to perform a single transition $`T_s`$ must be sufficiently long to settle, at each instant $`\theta _i`$, the projection of the pseudo-orbit on the torus sufficiently close to the minimum of the Poincaré-Melnikov function, i.e. the homoclinic point (in our method it is sufficient to arrive just $`O(1)`$-close, independently of $`\mu `$, to the homoclinic point). This necessary request creates some difficulty since our pseudo-diffusion orbit may arrive $`O(\mu )`$-close in the action space to resonant hyperplanes of frequencies whose linear flow does not provide a dense enough net of the torus. The way in which this problem is overcome is discussed in : we observe a phenomenon of “stabilization close to resonances” which forces the time $`T_s`$ for some single transitions to increase . Anyway the total time required to cross these (finite number of) resonances is still $`T_d=O((1/\mu )\mathrm{log}(1/\mu ))`$. This discussion enables us to prove optimal fast-Arnold diffusion in large regions of phase space and allows to improve the local diffusion results of .
As explained before we need, in order to prove Theorems 2.1 and 2.3, some estimates on the “ergodization time of the torus” for linear flows possibly resonant but only at a “sufficiently high order”. The following result (Lemma 2.1) gives an answer which may be of independent interest. Let $`\mathrm{\Gamma }`$ be a lattice of $`𝐑^l`$, i.e. a discrete subgroup of $`𝐑^l`$ such that $`𝐑^l/\mathrm{\Gamma }`$ has finite volume. $`\mathrm{\Omega }𝐑^l`$ the “ergodization time required by the flow $`\{\mathrm{\Omega }t\}`$ to fill the torus $`𝐑^l/\mathrm{\Gamma }`$ within $`\delta `$” is defined as $`T(\mathrm{\Gamma },\mathrm{\Omega },\delta ):=inf\{t𝐑_+|x𝐑^ld(x,[0,t]\mathrm{\Omega }+\mathrm{\Gamma })\delta \}`$ ( with inf$`E=+\mathrm{}`$ if $`E=\mathrm{}`$). For $`R>0`$ define also $`\mathrm{\Gamma }_R^{}=\{p𝐑^l|0<|p|R,\gamma \mathrm{\Gamma }p\gamma 𝐙\}`$ and $`\alpha (\mathrm{\Gamma },\mathrm{\Omega },R)=inf\{|p\mathrm{\Omega }||p\mathrm{\Gamma }_R^{}\}.`$ The following result holds:

###### Lemma 2.1

$`l𝐍`$, $`a_l>0`$ such that, for all lattice $`\mathrm{\Gamma }𝐑^l`$, $`\mathrm{\Omega }𝐑^l`$, $`\delta >0`$, $`T(\mathrm{\Gamma },\mathrm{\Omega },\delta )(\alpha (\mathrm{\Gamma },\mathrm{\Omega },a_l/\delta ))^1`$. Moreover $`T(\mathrm{\Gamma },\mathrm{\Omega },\delta )(1/4)\alpha (\mathrm{\Gamma },\mathrm{\Omega },1/4\delta )^1`$.

A straighforward consequence of Lemma 2.1 is, for example, Theorem D of : if $`\mathrm{\Omega }`$ is a $`C\tau `$ diophantine vector, i.e. there exist $`C>0`$ and $`\tau l1`$ such that $`|k\mathrm{\Omega }|C/|k|^\tau `$, $`k𝐙^l\{0\}`$, then $`T(\mathrm{\Omega },\delta )a_l^\tau /(C\delta ^\tau )`$ (where $`T(\mathrm{\Omega },\delta ):=T(𝐙^l,\mathrm{\Omega },\delta )`$). Also Theorem B of  is an easy consequence of Lemma 2.1.
We conclude this Note discussing briefly the proof of Theorem 2.2, see section 7 of . First we prove stability in the region “far from the separatrices of the pendulum” $`_1:=\{(I,\phi ,q,p)||E(q,p)|\mu ^c\}`$, where $`E(q,p):=p^2/2+(\mathrm{cos}q1)`$ and $`c`$ is a suitable positive constant. In $`_1`$ we can write Hamiltonian $`_\mu `$ in action-angle variables $`(I,\phi ,Q,P,t)`$ where $`Q:=Q(q,p)`$ and $`P:=P(q,p)`$ are the action-angle variables of the standard pendulum $`E(q,p)`$, i.e $`E(q(Q,P),p(Q,P)):=K(P)`$. In these variables the new Hamiltonian writes $`_1:=I^2/2+K(P)+\mu f_1(\phi ,Q,t,P,I)`$, and, by a result of , it is analytic with an analyticity radius $`r_1\mu ^c`$ (when $`\mu `$ goes to zero, the region $`_1`$ approximate closer and closer to the separatrices and the analyticity estimate deteriorates). It turns out that $`_1`$ is steep (actually for $`E`$ positive it is even quasi-convex, see ) and then, for $`c>0`$ small enough, we can apply the Nekhoroshev Theorem as proved in . In this way we obtain exponential stability in the whole region $`_1`$, i.e.

$$|I(t)I(0)|const.\mu ^b|t|T:=const\frac{1}{\mu }\mathrm{exp}\left(\frac{1}{\mu }\right)^a$$
(6)
for two constants $`a,b>0`$. Finally we study the behaviour of an orbit close to the separatrices of the pendulum, namely in the region $`_1^c`$. Roughly speaking, such an orbit will spend alternatively a time $`T_S=O(|\mathrm{ln}\mu |)`$ into a small O(1)-neighborhood of $`(p,q)=(0,0)`$ and a time $`T_F=O(1)`$ outside. In this second case we directly obtain $`\mathrm{\Delta }I:=_s^{s+T_F}\dot{I}_\mu =O(\mu T_F)=O(\mu )`$. In  it is proved that $`\mathrm{\Delta }I=O(\mu )`$ also in the first case. This result is obtained performing one step of classical perturbation theory (as in ) after writing the pendulum in hyperbolic variables in a small neighborhood of the origin.

Massimiliano Berti and Luca Biasco, S.I.S.S.A., Via Beirut 2-4, 34014, Trieste, Italy, berti@sissa.it.
Philippe Bolle, Département de mathématiques, Université d’Avignon, 33, rue Louis Pasteur, 84000 Avignon, France, philippe.bolle@univ-avignon.fr


text:
# 1 Introduction

## 1 Introduction

Until the end of 19th century, it was generally believed that any experimental results could be explained with classical mechanics (CM). The phenomenon of black body radiation destroyed this belief, and the concept of energy quanta was introduced by Planck in 1900 to overcome the difficulty presented. Since that time, quantum mechanics (QM) has been applied to very broad areas of physics with indisputable success. Considering its success, it is natural to ask the following questions:

1. Why does QM describe the microscopic world so successfully?
2. Does QM hold without limit?
3. If there are limitations, how is QM modified beyond them?

Unfortunately, we presently have no definite answers to these questions, although there are some conjectures. We expect that a generalization of CM and/or QM will provide information that can help to answer the above questions. From this point of view, it is meaningful to construct a new, generalized mechanics based on CM and/or QM.

Nambu proposed a generalization of Hamiltonian dynamics through the extension of phase space based on the Liouville theorem and gave a suggestion for its quantization. The structure of this mechanics has been studied in the framework of constrained systems  and in geometric and algebraic formulations. There are several works in which the quantization of Nambu mechanics is investigated. This approach is quite interesting, but it is not the unique way to explore new mechanics. There is also the possibility of examining the generalization of QM directly, and here we consider this possibility.

In this paper, we propose a generalization of Heisenberg’s matrix mechanics based on many-index objects (which we refer to as the M-matrix). Recently, Awata, Li, Minic and Yoneya introduced many-index objects to quantize Nambu mechanics. We find that our definition of the triple product among cubic matrices is different from theirs, because we require a generalization of the Ritz rule in the phase factor, but not necessarily the associativity of the products. It is shown that there exists a solution describing a harmonic oscillator and that the many-index objects lead to a generalization of spin algebra. A conjecture concerning operator formalism is also given.

This paper is organized as follows. In the next section, we review Heisenberg’s matrix mechanics and explore its generalization. We formulate (cubic) matrix mechanics based on three-index objects in $`\mathrm{\S }`$3. Section 4 is devoted to conclusions and discussion.

## 2 Matrix mechanics and generalization

### 2.1 Heisenberg’s matrix mechanics

Here we review Heisenberg’s matrix mechanics. For a closed physical system, physical quantities are represented by hermitian square matrices that can be written as

$`F_{mn}(t)=F_{mn}e^{i\mathrm{\Omega }_{mn}t}=F_{mn}e^{\frac{i}{\mathrm{}}(E_mE_n)t},`$ (1)
where the phase factor implies that a change in energy $`E_mE_n`$ appears as radiation with angular frequency $`\mathrm{\Omega }_{mn}`$, and the hermiticity of $`F_{mn}(t)`$ is expressed by $`F_{nm}^{}(t)=F_{mn}(t)`$. By the usual definition of the product of two square matrices $`A_{mn}(t)=A_{mn}e^{i\mathrm{\Omega }_{mn}t}`$ and $`B_{mn}(t)=B_{mn}e^{i\mathrm{\Omega }_{mn}t}`$,

$`(AB)_{mn}(t){\displaystyle \underset{k}{}}A_{mk}(t)B_{kn}(t)={\displaystyle \underset{k}{}}A_{mk}B_{kn}e^{i\mathrm{\Omega }_{mn}t},`$ (2)
it is seen that the product $`(AB)_{mn}(t)`$ has the same form as (1), with the Ritz rule $`\mathrm{\Omega }_{mn}=\mathrm{\Omega }_{mk}+\mathrm{\Omega }_{kn}`$. The time development of $`F_{mn}(t)`$ is expressed by the Heisenberg equation

$`{\displaystyle \frac{d}{dt}}F_{mn}(t)`$ $`=`$ $`i\mathrm{\Omega }_{mn}F_{mn}={\displaystyle \frac{i}{\mathrm{}}}(E_mE_n)F_{mn}(t)`$ (3)
$`=`$ $`{\displaystyle \frac{1}{i\mathrm{}}}((F(t)H)_{mn}(HF(t))_{mn}){\displaystyle \frac{1}{i\mathrm{}}}[F(t),H]_{mn},`$
where the Hamiltonian $`H`$ is a diagonal matrix written $`H_{mn}E_m\delta _{mn}`$.

Here we give a simple example of a harmonic oscillator whose variables are two hermitian matrices, $`\xi _{mn}(t)=\xi _{mn}e^{i\mathrm{\Omega }_{mn}t}`$ and $`\eta _{mn}(t)=\eta _{mn}e^{i\mathrm{\Omega }_{mn}t}`$. The coefficients $`\xi _{mn}`$ and $`\eta _{mn}`$ are given by

$`\xi _{mn}=\sqrt{{\displaystyle \frac{\mathrm{}}{2m\mathrm{\Omega }}}}(\sigma ^1)_{mn}\text{and}\eta _{mn}=\sqrt{{\displaystyle \frac{m\mathrm{\Omega }\mathrm{}}{2}}}(\sigma ^2)_{mn},`$ (4)
respectively. Here the quantity $`m`$ in the square root represents a mass, the $`(\sigma ^a)_{mn}`$ are Pauli matrices, and $`\mathrm{\Omega }=\mathrm{\Omega }_{21}(>0)`$. The variables $`\xi _{mn}(t)`$ and $`\eta _{mn}(t)`$ satisfy the following anticommutation relations:

$`\{\xi (t),\xi (t)\}_{mn}={\displaystyle \frac{\mathrm{}}{m\mathrm{\Omega }}}\delta _{mn},\{\eta (t),\eta (t)\}_{mn}=m\mathrm{\Omega }\mathrm{}\delta _{mn},`$ (5)
$`\{\xi (t),\eta (t)\}_{mn}=0.`$ (6)
With the above, we obtain the equations of motion describing the harmonic oscillator,

$`{\displaystyle \frac{d}{dt}}\xi _{mn}(t)={\displaystyle \frac{1}{i\mathrm{}}}[\xi ,H]_{mn}={\displaystyle \frac{1}{m}}\eta _{mn}(t),`$ (7)
$`{\displaystyle \frac{d}{dt}}\eta _{mn}(t)={\displaystyle \frac{1}{i\mathrm{}}}[\eta ,H]_{mn}=m\mathrm{\Omega }^2\xi _{mn}(t),`$ (8)
where the Hamiltonian $`H_{mn}`$ is written

$`H_{mn}=i\mathrm{\Omega }{\displaystyle \underset{k}{}}\xi _{mk}(t)\eta _{kn}(t)={\displaystyle \frac{1}{2}}\mathrm{}\mathrm{\Omega }(\sigma ^3)_{mn}.`$ (9)
### 2.2 Conjecture on M-matrix mechanics

Let us extend the formulation described in the previous subsection to a system with M-matrix valued quantities, whose variables are given by

$`F_{m_1m_2\mathrm{}m_n}(t)=F_{m_1m_2\mathrm{}m_n}e^{i\mathrm{\Omega }_{m_1m_2\mathrm{}m_n}t},`$ (10)
where the angular frequency $`\mathrm{\Omega }_{m_1m_2\mathrm{}m_n}`$ is written in terms of antisymmetric quantities $`\omega _{m_1m_2\mathrm{}m_{n1}}`$ as

$`\mathrm{\Omega }_{m_1m_2\mathrm{}m_n}={\displaystyle \underset{j=1}{\overset{n}{}}}(1)^{nj}\omega _{m_1\mathrm{}m_{j1}m_{j+1}\mathrm{}m_n}(\omega )_{m_1m_2\mathrm{}m_n}.`$ (11)
Here we assume the generalization of Bohrs’ frequency condition Here and hereafter we use the reduced Planck constant $`\mathrm{}=\frac{h}{2\pi }`$ as the unit of action, with the expectation that M-matrix mechanics reduces to QM in a particular limit and is characterized by the same physical constant.

$`\mathrm{\Omega }_{m_1m_2\mathrm{}m_n}={\displaystyle \frac{1}{\mathrm{}}}{\displaystyle \underset{j=1}{\overset{n}{}}}(1)^{nj}E_{m_1\mathrm{}m_{j1}m_{j+1}\mathrm{}m_n}.`$ (12)
The antisymmetric property is expressed by

$`\mathrm{\Omega }_{m_1^{}m_2^{}\mathrm{}m_n^{}}=\text{sgn}(P)\mathrm{\Omega }_{m_1m_2\mathrm{}m_n},\omega _{m_1^{}m_2^{}\mathrm{}m_{n1}^{}}=\text{sgn}(P)\omega _{m_1m_2\mathrm{}m_{n1}},`$ (13)
where sgn($`P`$) is $`+1`$ and $`1`$ for even and odd permutation among indices, respectively. The operator $``$ is regarded as a boundary operator that changes $`k`$-th antisymmetric objects into $`(k+1)`$-th objects, and this operation is nilpotent, i.e. $`^2()=0`$. Hence a homology group can be constructed from a set of phase factors of M-matrices. The $`\mathrm{\Omega }_{m_1m_2\mathrm{}m_n}`$ are regarded as $`(n1)`$-boundaries. We define the hermiticity of an $`n`$-index object by $`F_{m_1^{}m_2^{}\mathrm{}m_n^{}}(t)=F_{m_1m_2\mathrm{}m_n}^{}(t)`$ for odd permutations of the subscripts. If we define an $`n`$-fold product among $`F_{m_1m_2\mathrm{}m_n}^{(a)}(t)`$ $`(a=1,2,\mathrm{})`$ by

$`(F^{(1)}\mathrm{}F^{(n)})_{m_1m_2\mathrm{}m_n}(t)`$ $``$ $`{\displaystyle \underset{k}{}}F_{m_1\mathrm{}m_{n1}k}^{(1)}(t)F_{m_1\mathrm{}m_{n2}km_n}^{(2)}(t)\mathrm{}F_{km_2\mathrm{}m_n}^{(n)}(t)`$ (14)
$`=`$ $`{\displaystyle \underset{k}{}}(F^{(1)}\mathrm{}F^{(n)})_{m_1m_2\mathrm{}m_n}e^{i\mathrm{\Omega }_{m_1m_2\mathrm{}m_n}t},`$
the outcome has the same form as (10) with the relation $`(\mathrm{\Omega })_{m_1m_2\mathrm{}m_{n+1}}=0`$, which is a generalization of the Ritz rule.

Next, we discuss the time evolution of M-matrices, $`F_{m_1m_2\mathrm{}m_n}^{(a)}(t)`$. It is natural to have conjecture that the equation of motion is given by

$`{\displaystyle \frac{d}{dt}}F_{m_1m_2\mathrm{}m_n}^{(a)}(t)`$ $`=`$ $`i\mathrm{\Omega }_{m_1m_2\mathrm{}m_n}F_{m_1m_2\mathrm{}m_n}^{(a)}(t)`$ (15)
$`=`$ $`{\displaystyle \frac{i}{\mathrm{}}}{\displaystyle \underset{j=1}{\overset{n}{}}}(1)^{nj}E_{m_1\mathrm{}m_{j1}m_{j+1}\mathrm{}m_n}F_{m_1m_2\mathrm{}m_n}^{(a)}(t)`$
$`=`$ $`{\displaystyle \frac{1}{i\mathrm{}}}(F^{(a)}(t),K^{(1)},\mathrm{},K^{(n2)},H)_{m_1m_2\mathrm{}m_n},`$
where the quantities $`K^{(1)}`$, $`\mathrm{}`$, $`K^{(n2)}`$ and $`H`$ are time-independent $`n`$-index objects called Hamiltonians, and $`(,,\mathrm{},)`$ is a linear combination of $`n`$-fold products among variables. Equation (15) is regarded as a generalization of the Heisenberg equation. An ansatz for Hamiltonians and $`(,,\mathrm{},)`$ is given by

$`K^{(1)}=\mathrm{}=K^{(n2)}=I_{m_1m_2\mathrm{}m_n}`$ (16)
$`{\displaystyle \underset{(i,j)}{}}I_{}^{m_1\mathrm{}m_{i1}}{}_{m_i}{}^{}{}_{}{}^{m_{i+1}\mathrm{}m_{j1}}{}_{m_j}{}^{}{}_{}{}^{m_{j+1}\mathrm{}m_n},`$
$`H_{m_1m_2\mathrm{}m_n}={\displaystyle \frac{1}{2}}{\displaystyle \underset{j=1}{\overset{n}{}}}(1)^{nj}E_{m_1\mathrm{}m_{j1}m_{j+1}\mathrm{}m_n}\delta _{m_{j1}m_j}`$ (17)
and

$`(F^{(1)},F^{(2)},\mathrm{},F^{(n)})_{m_1m_2\mathrm{}m_n}={\displaystyle \underset{\text{cyclic}}{}}(F^{(1)}F^{(2)}\mathrm{}F^{(n)})_{m_1m_2\mathrm{}m_n}`$ (18)
$`{\displaystyle \underset{\text{cyclic}}{}}(F^{(n)}\mathrm{}F^{(2)}F^{(1)})_{m_1m_2\mathrm{}m_n},`$
where $`I_{}^{m_1\mathrm{}m_{i1}}{}_{m_i}{}^{}{}_{}{}^{m_{i+1}\mathrm{}m_{j1}}{}_{m_j}{}^{}{}_{}{}^{m_{j+1}\mathrm{}m_n}=\delta _{m_im_j}_{(k,l)(i,j)}(1\delta _{m_km_l})`$ and $`\delta _{m_0m_1}=\delta _{m_nm_1}`$ in (17), and the summation in (18) is over all cyclic permutations. The quantity $`I_{m_1m_2\mathrm{}m_n}`$ plays the role of a unit matrix.

We now give a comment on a set of $`n`$-index objects. We find that the $`(n+1)\times (n+1)\times \mathrm{}\times (n+1)`$ matrices defined by $`J_{m_1m_2\mathrm{}m_n}^{(a)}i\mathrm{}\epsilon _{am_1m_2\mathrm{}m_n}`$ satisfy the following interesting algebra:

$`[J^{(a_1)},J^{(a_2)},\mathrm{},J^{(a_n)}]_{m_1m_2\mathrm{}m_n}`$ (19)
$`=(1)^{\frac{n(n+1)(n1)}{2}}(i\mathrm{})^{n1}\epsilon _{a_1a_2\mathrm{}a_na_{n+1}}J_{m_1m_2\mathrm{}m_n}^{(a_{n+1})}.`$
In this equation, the $`n`$-fold commutator is defined by

$`[F^{(a_1)},F^{(a_2)},\mathrm{},F^{(a_n)}]_{m_1m_2\mathrm{}m_n}`$ (20)
$`{\displaystyle \text{sgn}(P)(F^{(a_1^{})}F^{(a_2^{})}\mathrm{}F^{(a_n^{})})_{m_1m_2\mathrm{}m_n}},`$
where the summation is over all permutations among the superscripts. The algebra (19) is a generalization of ordinary spin algebra \[$`su(2)`$ algebra\] and is equivalent to a special case of M-algebra discussed in Ref. .

### 2.3 Relation to classical dynamics

Before we study a cubic matrix, we discuss the structure of classical dynamics from the viewpoint of matrix mechanics. First we review the relation between CM and QM. A physical variable $`F(t)`$ in CM is regarded as a linear combination of one-index objects (a $`1\times 1`$ matrix) such that

$`F(t)={\displaystyle \underset{n}{}}F_ne^{i\mathrm{\Omega }_nt},`$ (21)
where $`F_n^{}=F_n`$, because $`F(t)`$ should be a real quantity, and the angular frequency $`\mathrm{\Omega }_n`$ is an integer multiple of the basic frequency $`\omega `$, i.e. $`\mathrm{\Omega }_n=n\omega `$. Under the guidance of Bohrs’ correspondence principle and the frequency condition, we obtain a relation between $`\omega `$ and the Hamiltonian $`H`$,

$`\omega ={\displaystyle \frac{\mathrm{\Omega }_{\mathrm{\Delta }n}}{\mathrm{\Delta }n}}=\underset{\frac{\mathrm{}\mathrm{\Delta }n}{n}0}{lim}{\displaystyle \frac{\mathrm{\Omega }_{n+\mathrm{\Delta }nn}}{\mathrm{\Delta }n}}=\underset{\frac{\mathrm{}\mathrm{\Delta }n}{n}0}{lim}{\displaystyle \frac{E_{n+\mathrm{\Delta }n}E_n}{\mathrm{}\mathrm{\Delta }n}}={\displaystyle \frac{dE}{dJ}}={\displaystyle \frac{H}{J}},`$ (22)
where $`J`$ is the action variable and we use $`J=p𝑑q=hn`$ (Bohr-Sommerfeld quantization condition). The equation of motion for $`F(t)`$ is written

$`{\displaystyle \frac{d}{dt}}F(t)={\displaystyle \underset{n}{}}in\omega F_ne^{i\mathrm{\Omega }_nt}={\displaystyle \frac{F(t)}{(\omega t)}}{\displaystyle \frac{H}{J}}=\{F(t),H\}_{\text{PB}},`$ (23)
where $`\{,\}_{\text{PB}}`$ is the Poisson bracket and we use the fact that $`J`$ is the canonical conjugate of the angle variable $`\omega t`$. Equation (23) is Hamilton’s canonical equation.

Next, we study the $`\mathrm{`}`$classical’ limit of M-matrix mechanics based on an $`n`$-index object, whose frequency condition is given by (12). We require that there are generalizations of Bohr’s correspondence principle and the Bohr-Sommerfeld quantization condition and that the $`\mathrm{`}`$classical’ counterpart of the $`n`$-index object satisfies Hamilton’s canonical equation. A system which satisfies these requirements is obtained under the assumption that the variables depend on intrinsic $`(n2)`$ parameters $`\stackrel{}{\sigma }=(\sigma _1,\mathrm{},\sigma _{n2})`$; that is, a physical variable $`F(t,\stackrel{}{\sigma })`$ is given by

$`F(t,\stackrel{}{\sigma })={\displaystyle \underset{n}{}}F_n(\stackrel{}{\sigma })e^{i\mathrm{\Omega }_nt},`$ (24)
where $`F_n^{}(\stackrel{}{\sigma })=F_n(\stackrel{}{\sigma })`$ and $`\mathrm{\Omega }_n=n\omega `$. The energy $`E(J(\stackrel{}{\sigma }))`$ is given by the functional integral

$`E(J(\stackrel{}{\sigma }))={\displaystyle _\mathrm{\Sigma }}(J(\stackrel{}{\sigma }))d^{n2}\sigma ,`$ (25)
where $`\mathrm{\Sigma }`$ is a closed $`(n2)`$-dimensional surface and $`J(\stackrel{}{\sigma })`$ is an action variable. The correspondence of $`E(J(\stackrel{}{\sigma }))`$ to $`E_{m_1m_2\mathrm{}m_{n1}}`$ is obtained by the replacement of $`\mathrm{\Sigma }`$ with an oriented $`(n1)`$-simplex:
$`(m_1m_2\mathrm{}m_n)`$ $`=_{j=1}^n(1)^{nj}(m_1\mathrm{}m_{j1}m_{j+1}\mathrm{}m_n)`$,

$`{\displaystyle _{(m_1m_2\mathrm{}m_n)}}(J(\stackrel{}{\sigma }))d^{n2}\sigma ={\displaystyle \underset{j=1}{\overset{n}{}}}(1)^{nj}{\displaystyle _{(m_1\mathrm{}m_{j1}m_{j+1}\mathrm{}m_n)}}(J(\stackrel{}{\sigma }))d^{n2}\sigma `$ (26)
$`{\displaystyle \underset{j=1}{\overset{n}{}}}(1)^{nj}E_{m_1\mathrm{}m_{j1}m_{j+1}\mathrm{}m_n},`$
that is,

$`{\displaystyle _{(m_1\mathrm{}m_{j1}m_{j+1}\mathrm{}m_n)}}(J(\stackrel{}{\sigma }))d^{n2}\sigma E_{m_1\mathrm{}m_{j1}m_{j+1}\mathrm{}m_n}`$ (27)
where $``$ indicates the correspondence. Generalizations of Bohr’s correspondence principle and the Bohr-Sommerfeld quantization condition are given by

$`\omega ={\displaystyle \frac{\mathrm{\Omega }_{\mathrm{\Delta }N}}{\mathrm{\Delta }N}}=\underset{\mathrm{\Delta }N0}{lim}{\displaystyle \frac{\mathrm{\Omega }_{n+\mathrm{\Delta }n_{n1}\mathrm{}n+\mathrm{\Delta }n_1n}}{\mathrm{\Delta }N}}`$ (28)
and

$`{\displaystyle _{\mathrm{\Delta }\mathrm{\Sigma }}}J(\stackrel{}{\sigma })d^{n2}\sigma =\mathrm{}\mathrm{\Delta }N,`$ (29)
respectively. Here $`\mathrm{\Delta }N`$ is a function of the quantities $`\mathrm{\Delta }n_i`$ and goes to zero as the $`\mathrm{\Delta }n_i`$ do, and $`\mathrm{\Delta }\mathrm{\Sigma }`$ is an infinitesimal closed $`(n2)`$-dimensional surface attached to a point $`\stackrel{}{\sigma }`$. By use of (12), (28) and (29), we derive the relation

$`\omega =\underset{\mathrm{\Delta }N0}{lim}{\displaystyle \frac{\underset{j=1}{\overset{n}{}}(1)^{nj}E_{n+\mathrm{\Delta }n_{n1}\mathrm{}n+\mathrm{\Delta }n_{nj+1}n+\mathrm{\Delta }n_{nj1}\mathrm{}n+\mathrm{\Delta }n_1n}}{\mathrm{}\mathrm{\Delta }N}}`$ (30)
$`{\displaystyle \frac{_{\mathrm{\Delta }\mathrm{\Sigma }}(J(\stackrel{}{\sigma }))d^{n2}\sigma }{_{\mathrm{\Delta }\mathrm{\Sigma }}J(\stackrel{}{\sigma })d^{n2}\sigma }}`$
$`={\displaystyle \frac{_{\mathrm{\Delta }\mathrm{\Sigma }}((J(\stackrel{}{\sigma })+\mathrm{\Delta }J(\stackrel{}{\sigma }))(J(\stackrel{}{\sigma })))d^{n2}\sigma }{_{\mathrm{\Delta }\mathrm{\Sigma }}\mathrm{\Delta }J(\stackrel{}{\sigma })d^{n2}\sigma }}={\displaystyle \frac{\delta E(J(\stackrel{}{\sigma }))}{\delta J(\stackrel{}{\sigma })}}={\displaystyle \frac{\delta H}{\delta J}},`$
where we have used a special type of infinitesimal deformation of $`J`$ such that $`\stackrel{~}{J}=J+\mathrm{\Delta }J=0`$ on $`\mathrm{\Delta }\mathrm{\Sigma }`$ with $`(\stackrel{~}{J}=0)=0`$, and $`\delta /\delta J(\stackrel{}{\sigma })`$ represents the functional derivative with respect to $`J(\stackrel{}{\sigma })`$. Hence, we find that $`F(t,\stackrel{}{\sigma })`$ satisfies Hamilton’s canonical equation $`dF/dt=\{F,H\}_{\text{PB}}`$.

Finally, we discuss the physical meaning of the $`(n2)`$ parameters $`\stackrel{}{\sigma }`$. The position of an object is represented by $`x^i(t,\stackrel{}{\sigma })`$, or $`x^\mu (\tau ,\stackrel{}{\sigma })`$ in a system with relativistic invariance. Here, $`\tau `$ is a parameter that corresponds to time development and the $`\stackrel{}{\sigma }`$ are interpreted as spatial coordinates that describe an extended object. In this way, we have arrived at the interesting conjecture that the $`\mathrm{`}`$classical’ counterpart of an $`n`$-index object is an $`(n2)`$-dimensional object and that M-matrix mechanics can describe the $`\mathrm{`}`$quantum’ physics of extended objects.

## 3 Cubic matrix mechanics

### 3.1 Cubic matrix

We now consider a three-index object (cubic matrix) given by

$`C_{lmn}(t)=C_{lmn}e^{i\mathrm{\Omega }_{lmn}t},`$ (31)
where the $`C_{lmn}`$ possesses cyclic symmetry, i.e., $`C_{lmn}=C_{mnl}=C_{nlm}`$, and the angular frequency $`\mathrm{\Omega }_{lmn}`$ has the form

$`\mathrm{\Omega }_{lmn}=\omega _{lm}\omega _{ln}+\omega _{mn}(\omega )_{lmn},\omega _{ml}=\omega _{lm}.`$ (32)
The angular frequencies $`\mathrm{\Omega }_{lmn}`$ have the following properties:

$`\mathrm{\Omega }_{l^{}m^{}n^{}}=\text{sgn}(P)\mathrm{\Omega }_{lmn},`$ (33)
$`(\mathrm{\Omega })_{lmnk}\mathrm{\Omega }_{lmn}\mathrm{\Omega }_{lmk}+\mathrm{\Omega }_{lnk}\mathrm{\Omega }_{mnk}=0.`$ (34)
The relations (32) and (34) show that the $`\mathrm{\Omega }_{lmn}`$ are 2-boundaries

when $``$ is regarded as a boundary operator. We define the hermiticity of a cubic matrix by $`C_{l^{}m^{}n^{}}(t)=C_{lmn}^{}(t)`$ for odd permutations among indices. For a hermitian cubic matrix, there are relations

$`C_{lmn}(t)=C_{mnl}(t)=C_{nlm}(t)=C_{mln}^{}(t)=C_{lnm}^{}(t)=C_{nml}^{}(t).`$ (35)
If we define the triple product among cubic matrices $`C_{lmn}(t)=C_{lmn}e^{i\mathrm{\Omega }_{lmn}t}`$, $`D_{lmn}(t)=D_{lmn}e^{i\mathrm{\Omega }_{lmn}t}`$ and $`E_{lmn}(t)=E_{lmn}e^{i\mathrm{\Omega }_{lmn}t}`$ by

$`(C(t)D(t)E(t))_{lmn}`$ $``$ $`{\displaystyle \underset{k}{}}C_{lmk}(t)D_{lkn}(t)E_{kmn}(t)=(CDE)_{lmn}e^{i\mathrm{\Omega }_{lmn}t},`$ (36)
the product takes the same form as (31) with the relation (34). Note that this product is, in general, neither commutative nor associative, that is, $`(CDE)_{lmn}(DCE)_{lmn}`$ and $`(AB(CDE))_{lmn}(A(BCD)E)_{lmn}((ABC)DE)_{lmn}`$. Taking the hermitian conjugate of products for hermitian cubic matrices, we obtain the relations

$`(C(t)D(t)E(t))_{lmn}=(E(t)D(t)C(t))_{nml}^{}=(C(t)E(t)D(t))_{mln}^{}`$ (37)
$`=(D(t)C(t)E(t))_{lnm}^{}=(D(t)E(t)C(t))_{nlm}=(E(t)C(t)D(t))_{mnl}.`$
The triple-commutator and anticommutator are defined by

$`[C(t),D(t),E(t)]_{lmn}(C(t)D(t)E(t)+D(t)E(t)C(t)+E(t)C(t)D(t)`$ (38)
$`D(t)C(t)E(t)C(t)E(t)D(t)E(t)D(t)C(t))_{lmn}`$
and

$`\{C(t),D(t),E(t)\}_{lmn}(C(t)D(t)E(t)+D(t)E(t)C(t)+E(t)C(t)D(t)`$ (39)
$`+D(t)C(t)E(t)+C(t)E(t)D(t)+E(t)D(t)C(t))_{lmn},`$
respectively. With the above definitions, we have the relation

$`[A^{(a^{})}(t),A^{(b^{})}(t),A^{(c^{})}(t)]_{lmn}=\text{sgn}(P)[A^{(a)}(t),A^{(b)}(t),A^{(c)}(t)]_{lmn}.`$ (40)
If $`C_{lmn}(t)`$, $`D_{lmn}(t)`$ and $`E_{lmn}(t)`$ are hermitian matrices, $`[C(t),D(t),E(t)]_{lmn}`$ and $`\{C(t),D(t),E(t)\}_{lmn}`$ are also hermitian cubic matrices.

### 3.2 Dynamics

The cyclically symmetric cubic matrices $`C_{lmn}^{(a)}(t)`$ yield the generalization of the Heisenberg equation

$`{\displaystyle \frac{d}{dt}}C_{lmn}^{(a)}(t)=i\mathrm{\Omega }_{lmn}C_{lmn}^{(a)}(t)={\displaystyle \frac{1}{i\mathrm{}}}[C^{(a)}(t),K,H]_{lmn},`$ (41)
where $`K`$ and $`H`$ are time independent $`3`$-index objects. A possible form of $`K`$ and $`H`$ is given by

$`K_{lmn}`$ $`=`$ $`I_{lm}^{}{}_{}{}^{n}+I_{}^{l}{}_{mn}{}^{}+I_{l}^{}{}_{}{}^{m}{}_{n}{}^{}I_{lmn},`$ (42)
$`H_{lmn}`$ $`=`$ $`{\displaystyle \frac{1}{2}}\mathrm{}\omega _{mn}I_{lm}^{}{}_{}{}^{n}+{\displaystyle \frac{1}{2}}\mathrm{}\omega _{nl}I_{}^{l}{}_{mn}{}^{}+{\displaystyle \frac{1}{2}}\mathrm{}\omega _{lm}I_{l}^{}{}_{}{}^{m}{}_{n}{}^{},`$ (43)
where $`I_{lm}^{}{}_{}{}^{n}`$, $`I_{l}^{}{}_{}{}^{m}{}_{n}{}^{}`$ and $`I_{}^{l}{}_{mn}{}^{}`$ are defined by

$`I_{lm}^{}{}_{}{}^{n}\delta _{lm}(1\delta _{nl}),I_{l}^{}{}_{}{}^{m}{}_{n}{}^{}\delta _{ln}(1\delta _{mn}),I_{}^{l}{}_{mn}{}^{}\delta _{mn}(1\delta _{lm}).`$ (44)
Our triple-commutator in general, does not satisfy conditions such as the derivation rule (which is a counterpart of the Leibniz rule in differential calculus) and a generalization of the Jacobi identity called a fundamental identity, both of which are possessed by the Nambu-Poisson bracket. As an exceptional case, the derivation rule and the fundamental identity hold for the triple-commutator including the Hamiltonians $`K`$ and $`H`$:

$`{\displaystyle \frac{d}{dt}}(C(t)D(t)E(t))_{lmn}`$ $`=`$ $`\left({\displaystyle \frac{dC(t)}{dt}}D(t)E(t)\right)_{lmn}+\left(C(t){\displaystyle \frac{dD(t)}{dt}}E(t)\right)_{lmn}`$ (45)
$`+\left(C(t)D(t){\displaystyle \frac{dE(t)}{dt}}\right)_{lmn}`$
$`=`$ $`i\mathrm{\Omega }_{lmn}(C(t)D(t)E(t))_{lmn}`$
$`=`$ $`([C(t),K,H]D(t)E(t))_{lmn}+(C(t)[D(t),K,H]E(t))_{lmn}`$
$`+(C(t)D(t)[E(t),K,H])_{lmn}`$
$`=`$ $`[C(t)D(t)E(t),K,H]_{lmn}`$
for $`(CDE)_{llm}=(CDE)_{lml}=(CDE)_{mll}`$ and

$`[[C(t),D(t),E(t)],K,H]_{lmn}=[[C(t),K,H],D(t),E(t)]_{lmn}`$ (46)
$`+[C(t),[D(t),K,H],E(t)]_{lmn}+[C(t),D(t),[E(t),K,H]]_{lmn}.`$
It is thus seen that our description of the time development is consistent for cyclically symmetric matrices.

### 3.3 Example

We now study the simple example of a harmonic oscillator whose variables are two hermitian $`3\times 3\times 3`$ matrices $`\xi _{lmn}(t)=\xi _{lmn}e^{i\mathrm{\Omega }_{lmn}t}`$ and $`\eta _{lmn}(t)=\eta _{lmn}e^{i\mathrm{\Omega }_{lmn}t}`$. The coefficients $`\xi _{lmn}`$ and $`\eta _{lmn}`$ are given by

$`\xi _{lmn}=\sqrt{{\displaystyle \frac{\mathrm{}}{2m\mathrm{\Omega }}}}{\displaystyle \frac{\mathrm{\Omega }_{lmn}}{\mathrm{\Omega }}}\epsilon _{lmn},\eta _{lmn}={\displaystyle \frac{1}{i}}\sqrt{{\displaystyle \frac{m\mathrm{\Omega }\mathrm{}}{2}}}\epsilon _{lmn},`$ (47)
where the quantity $`m`$ in the square root represents a mass, and $`\mathrm{\Omega }=\mathrm{\Omega }_{321}(>0)`$. The variables $`\xi _{lmn}(t)`$ and $`\eta _{lmn}(t)`$ satisfy the relations

$`(I\xi ^2)_{lmn}={\displaystyle \frac{\mathrm{}}{2m\mathrm{\Omega }}}I_{lm}^{}{}_{}{}^{n},(\xi ^2I)_{lmn}={\displaystyle \frac{\mathrm{}}{2m\mathrm{\Omega }}}I_{}^{l}{}_{mn}{}^{},(\xi I\xi )_{lmn}={\displaystyle \frac{\mathrm{}}{2m\mathrm{\Omega }}}I_{l}^{}{}_{}{}^{m}{}_{n}{}^{},`$ (48)
$`(I\eta ^2)_{lmn}={\displaystyle \frac{\mathrm{}m\mathrm{\Omega }}{2}}I_{lm}^{}{}_{}{}^{n},(\eta ^2I)_{lmn}={\displaystyle \frac{\mathrm{}m\mathrm{\Omega }}{2}}I_{}^{l}{}_{mn}{}^{},(\eta I\eta )_{lmn}={\displaystyle \frac{\mathrm{}m\mathrm{\Omega }}{2}}I_{l}^{}{}_{}{}^{m}{}_{n}{}^{},`$ (49)
$`(I\xi \eta )_{lmn}+(I\eta \xi )_{lmn}=(\xi \eta I)_{lmn}+(\eta \xi I)_{lmn}=(\xi I\eta )_{lmn}+(\eta I\xi )_{lmn}=0,`$ (50)
$`(I\eta \xi )_{lmn}={\displaystyle \frac{i\mathrm{}}{2}}I_{lm}^{(3)}{}_{}{}^{n},(\eta \xi I)_{lmn}={\displaystyle \frac{i\mathrm{}}{2}}I_{}^{(3)l}{}_{mn}{}^{},(\xi I\eta )_{lmn}={\displaystyle \frac{i\mathrm{}}{2}}I_{l}^{(3)}{}_{}{}^{m}{}_{n}{}^{},`$ (51)
$`(I^{(3)}\eta \xi )_{lmn}={\displaystyle \frac{i\mathrm{}}{2}}I_{lm}^{}{}_{}{}^{n},(\eta \xi I^{(3)})_{lmn}={\displaystyle \frac{i\mathrm{}}{2}}I_{}^{l}{}_{mn}{}^{},(\xi I^{(3)}\eta )_{lmn}={\displaystyle \frac{i\mathrm{}}{2}}I_{l}^{}{}_{}{}^{m}{}_{n}{}^{},`$ (52)
$`(\xi ^3)_{lmn}=(\xi ^2\eta )_{lmn}=\mathrm{}=(\eta ^2\xi )_{lmn}=(\eta ^3)_{lmn}=0,`$ (53)
where $`I=I_{lmn}`$ and $`I^{(3)}=I_{lmn}^{(3)}I_{lm}^{(3)}{}_{}{}^{n}+I_{}^{(3)l}{}_{mn}{}^{}+I_{l}^{(3)}{}_{}{}^{m}{}_{n}{}^{}`$. Here $`I_{lm}^{(3)}{}_{}{}^{n}`$, $`I_{}^{(3)l}{}_{mn}{}^{}`$ and $`I_{l}^{(3)}{}_{}{}^{m}{}_{n}{}^{}`$ are defined by

$`I_{lm}^{(3)}{}_{}{}^{n}\delta _{lm}\epsilon _{mn},I_{}^{(3)l}{}_{mn}{}^{}\delta _{mn}\epsilon _{nl},I_{l}^{(3)}{}_{}{}^{m}{}_{n}{}^{}\delta _{ln}\epsilon _{lm}`$ (54)
where $`\epsilon _{12}=\epsilon _{23}=\epsilon _{31}=\epsilon _{21}=\epsilon _{32}=\epsilon _{13}=1`$. With the above, we obtain the equations of motion describing the harmonic oscillator

$`{\displaystyle \frac{d}{dt}}\xi _{lmn}(t)={\displaystyle \frac{1}{i\mathrm{}}}[\xi ,K,H]_{lmn}={\displaystyle \frac{1}{m}}\eta _{lmn}(t),`$ (55)
$`{\displaystyle \frac{d}{dt}}\eta _{lmn}(t)={\displaystyle \frac{1}{i\mathrm{}}}[\eta ,K,H]_{lmn}=m\mathrm{\Omega }^2\xi _{lmn}(t),`$ (56)
where $`K`$ and $`H`$ are given by

$`K_{lmn}={\displaystyle \frac{1}{i\mathrm{}}}[\xi ,I^{(3)},\eta ]_{lmn}=I_{lmn},H_{lmn}={\displaystyle \frac{i}{6}}\mathrm{\Omega }[\xi ,I,\eta ]_{lmn}={\displaystyle \frac{1}{6}}\mathrm{}\mathrm{\Omega }I_{lmn}^{(3)}.`$ (57)
### 3.4 Operator formalism

In the preceding sections, we have studied a generalization of QM using the M-matrix formalism. The mechanics we obtain has an interesting algebraic structure, but the formalism is not practical, because it is only applicable to stationary systems. From experience, it is known that in order to be of practical use operator formalism must be capable of handling problems in a wider class of physical systems. By analogy to QM, we now study the operator formalism of cubic matrix mechanics. First, we make the following basic assumptions.

1. For a given physical system, there exist triplet of state vectors $`|m_1;P_{m_1m_2m_3}`$, $`|m_2;P_{m_1m_2m_3}`$ and $`|m_3;P_{m_1m_2m_3}`$ that depend on both the quantum numbers $`m_i`$, (e.g., these $`m_i`$ represent $`l`$, $`m`$ or $`n`$) and their ordering. Here, the ordering is represented by a permutation (denoted by $`P_{m_1m_2m_3}`$) for a standard ordering, (e.g., $`m_1=l,m_2=m,m_3=n)`$.
2. For every physical observable, there is a one-to-one correspondence to a linear operator $`\widehat{C}`$.

Under the above assumptions, it is natural to identify the cubic matrix element $`C_{lmn}`$ with $`\widehat{C}|l;P_{lmn}|m;P_{lmn}|n;P_{lmn}`$. In general, the quantity $`C_{m_1m_2m_3}`$ is identified with $`\widehat{C}|m_1;P_{m_1m_2m_3}|m_2;P_{m_1m_2m_3}|m_3;P_{m_1m_2m_3}`$. By use of (41), the following equations of motion for the states are derived:

$`i\mathrm{}{\displaystyle \frac{d}{dt}}|l;P_{lmn}=[\widehat{K},\widehat{H}]|l;P_{lmn},i\mathrm{}{\displaystyle \frac{d}{dt}}|m;P_{lmn}=[\widehat{K},\widehat{H}]|m;P_{lmn},`$ (58)
$`i\mathrm{}{\displaystyle \frac{d}{dt}}|n;P_{lmn}=[\widehat{K},\widehat{H}]|n;P_{lmn}.`$
Here, $`[\widehat{K},\widehat{H}]`$ is the commutator of the operators $`\widehat{K}`$ and $`\widehat{H}`$. (Note that $`[\widehat{K},\widehat{H}]`$ in the third equation corresponds to $`_k(K_{lkn}H_{kmn}H_{lkn}K_{kmn})`$ in cubic matrix mechanics.) The above equations (58) are regarded as a generalization of the Schrödinger equation. The commutator $`\widehat{}[\widehat{K},\widehat{H}]`$ is interpreted as the generalized Hamiltonian operator. By use of (42) and (43), the time evolution of state vectors is given by

$`|l;P_{lmn}=\mathrm{exp}\left({\displaystyle \frac{i}{2}}(\omega _{nl}+\omega _{lm})t\right)|l;P_{lmn}_0,`$ (59)
$`|m;P_{lmn}=\mathrm{exp}\left({\displaystyle \frac{i}{2}}(\omega _{lm}+\omega _{mn})t\right)|m;P_{lmn}_0,`$
$`|n;P_{lmn}=\mathrm{exp}\left({\displaystyle \frac{i}{2}}(\omega _{mn}+\omega _{nl})t\right)|n;P_{lmn}_0,`$
where the subscript $`0`$ indicates that the state is that at an initial time. In the same way, the time development of state vectors for the matrix element $`C_{mln}`$ is given by

$`|l;P_{mln}=\mathrm{exp}\left({\displaystyle \frac{i}{2}}(\omega _{ml}+\omega _{ln})t\right)|l;P_{mln}_0,`$ (60)
$`|m;P_{mln}=\mathrm{exp}\left({\displaystyle \frac{i}{2}}(\omega _{nm}+\omega _{ml})t\right)|m;P_{mln}_0,`$
$`|n;P_{mln}=\mathrm{exp}\left({\displaystyle \frac{i}{2}}(\omega _{ln}+\omega _{nm})t\right)|n;P_{mln}_0.`$
We can identify $`|l;P_{mln}`$ with the complex conjugate of $`|l;P_{lmn}`$ from (59) and (60). It is seen that this identification is consistent with the relations (35).

## 4 Conclusions and discussion

We have proposed a generalization of Heisenberg’s matrix mechanics based on many-index objects. It has been shown that there exists a solution describing a harmonic oscillator \[the three-index objects $`\xi _{lmn}(t)`$ and $`\eta _{lmn}(t)`$ defined by (47) satisfy the equations (55) and (56)\] and that many-index objects lead to a generalization of spin algebra \[the $`4\times 4\times 4`$ matrices defined by $`J_{lmn}^{(a)}i\mathrm{}\epsilon _{almn}`$ satisfy the algebra $`[J^{(a)},J^{(b)},J^{(c)}]_{lmn}=\mathrm{}^2\epsilon _{abcd}J_{lmn}^{(d)}`$, where $`a,b,c,d,l,m,n`$ are integers from 1 to 4.\] We have studied the $`\mathrm{`}`$classical’ limit of generalized matrix mechanics and obtained evidence that M-matrix mechanics can be regarded as a $`\mathrm{`}`$quantum’ theory of extended objects. We have also made a conjecture on the operator formalism of cubic matrix mechanics. The basic equations are given by (58).

Finally we give comments regarding the questions raised in the Introduction.

With regard to the question of why QM describes the microscopic world so successfully, the simplicity or variety of structure in mechanics could be the key. Quantum mechanics might represent a special case in the entirely M-matrix mechanics. For example, matrix mechanics with many-index objects could be reduced to Heisenberg’s matrix mechanics or to a physically meaningless system by a change of variables. It is important to make clear the entire structure of M-matrix mechanics and find relations between its various limiting forms.

With regard to the question of whether QM holds without limit, there is the proposal that QM should be modified near the Planck scale, on the basis of the problem of information loss at a black hole. This problem is deeply related to the difficulty involved in the quantization of gravity. Superstring theory and/or M-theory are the most promising theories that include quantum gravity. In fact, the problem of the counting of entropy has been solved for a class of (near) extremal black holes in superstring theory.

With regard to the question of how QM is modified if it has limitations, if elementary objects in nature are not point particles but, rather, extended objects, the correct way to arrive at a final theory must be to construct a theory based on a (new) mechanics appropriate for these fundamental constituents. The study of generalized matrix mechanics might shed new light on this subject. Or, there is the possibility that superstring theory and/or M-theory can be used to build a new mechanics. It would be worthwhile to explore the generalization of QM in order to approach the construction of a fundamental theory of nature from every possible direction.<sup>§</sup><sup>§</sup>§ Several different ideas have been proposed for the generalization of QM.