Slater-Koster tables for f electrons

Takegahara, Katsuhiko; Aoki, Yoshio; Yanase, Akira

doi:10.1088/0022-3719/13/4/016

Cited by 99 publications

(63 citation statements)

References 7 publications

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“…The hopping integrals of f electrons are evaluated by using the Slater-Koster table. 34 In this section, we consider the nearest-neighbor hopping integrals through (f f σ) bonding for three lattice structures, sc, bcc, and fcc. Then, we present the effective Hamiltonian and its ordered states for each lattice.…”

Section: Resultsmentioning

confidence: 99%

Multipole ordering inf-electron systems on the basis of aj−jcoupling scheme

Kubo

Hotta

2005

Phys. Rev. B

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We investigate microscopic aspects of multipole ordering in f -electron systems with emphasis on the effect of lattice structure. For the purpose, first we construct f -electron models on three kinds of lattices, simple cubic (sc), bcc, and fcc, by including f -electron hopping through (f f σ) bonding in a tight-binding approximation on the basis of a j-j coupling scheme. Then, an effective model is derived in the strong-coupling limit for each lattice structure with the use of second-order perturbation theory with respect to (f f σ). By applying mean-field theory to such effective models, we find different types of multipole ordered state depending on the lattice structure. For the sc lattice, a Γ3g antiferro-quadrupole transition occurs at a finite temperature and as further lowering temperature, we find another transition to a ferromagnetic state. For the bcc lattice, a Γ2u antiferrooctupole ordering occurs first, and then, a ferromagnetic phase transition follows it. Finally, for the fcc lattice, we find a single phase transition to the longitudinal triple-q Γ5u octupole ordering.

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Section: Resultsmentioning

confidence: 99%

Multipole ordering inf-electron systems on the basis of aj−jcoupling scheme

Kubo

Hotta

2005

Phys. Rev. B

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“…The hopping amplitudes are obtained from the table of SlaterKoster integrals, [40][41][42] but, for convenience, here we show explicitly t a m,m on the three-dimensional cubic lattice. The hopping integrals along the z-axis are given in quite simple forms as (12) and zeros for other cases.…”

Section: Kinetic Termmentioning

confidence: 99%

Microscopic Theory of Multipole Ordering in f-Electron Systems

Hotta

2012

Physics Research International

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A microscopic framework to determine multipole ordering in f -electron systems is provided on the basis of the standard quantum field theory. For the construction of the framework, a seven-orbital Hubbard Hamiltonian with strong spin-orbit coupling is adopted as a prototype model. A type of multipole and ordering vector is determined from the divergence of multipole susceptibility, which is evaluated in a random phase approximation. As an example of the application of the present framework, a multipole phase diagram on a three-dimensional simple cubic lattice is discussed for the case of n = 2, where n denotes the average f -electron number per site. Finally, future problems concerning multipole ordering and fluctuations are briefly discussed.

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“…Instead of the onsite hybridizations between the f electrons and the conduction electrons with the plane-wave conduction states 12) introduced by Coqblin, et. al, we adopt the c-f hybridizations derived from the two-center Slater-Koster integrals 13,14) between the Ce and Pd (or, Al) sites. 15) We take account of all conduction bands (labeled by γ hereafter) which cross the Fermi level, while only the Al 3p, Pd 5p, and Pd 4d electrons are assumed to hybridize with the f electrons on the Ce sites.…”

Section: Formalismmentioning

confidence: 99%

“…In this paper, B γk|M| (= B γk−|M| ) is approximated by the sum of a constant V 2 0 and a term calculated using the Slater-Koster method 13,14) as…”

Section: Formalismmentioning

confidence: 99%

“…V γkM−σXnlm is the hybridization term between the f electrons on the Ce sites with the orbital angular momentum M − σ and the conduction electrons on the neighbored X sites calculated using the two-center Slater-Koster integrals. 13,14) Thus, B γkM is determined by V 0 and the z-direction twocenter Slater-Koster integrals 13,14) Pd , and ( f dδ) Pd . We adopt ( f pσ) Al , ( f pσ) Pd , ( f dσ) Pd , and V 0 as the independent parameters, by assuming for simplicity that ( f lπ) X /( f lσ) X = −0.5 and ( f dδ) Pd = 0.…”

Section: Formalismmentioning

confidence: 99%

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Magnetism of Ce(Pd_1-xM_x)₂Al₃(M=Ag, Cu) Based on RKKY Interaction

2011

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In Ce(Pd 1−x M x ) 2 Al 3 (M = Ag, Cu), the (0, 0, 1/2)-antiferromagnetic (AF), ferromagnetic (F), and another AF orders are observed for x < 0.05, 0.1 < x < 0.4, and 0.5 < x, respectively. This change in the ordering vector is considered to be caused by the change in the conduction-band structures, and is studied theoretically using the anisotropic RKKY interaction model reflecting the spacial anisotropic distribution of the f states and also the conduction-band structures. As a result, the variation of the ordering vector is explained by treating the substitution of atoms as the conduction-electron doping, and the ordering vector of the AF state for x > 0.5 is considered to be (1/2, 0, 1/2).

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Slater-Koster tables for f electrons

Cited by 99 publications

References 7 publications

Multipole ordering inf-electron systems on the basis of aj−jcoupling scheme

Multipole ordering inf-electron systems on the basis of aj−jcoupling scheme

Microscopic Theory of Multipole Ordering in f-Electron Systems

Magnetism of Ce(Pd_1-xM_x)₂Al₃(M=Ag, Cu) Based on RKKY Interaction

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Slater-Koster tables for f electrons

Cited by 99 publications

References 7 publications

Multipole ordering inf-electron systems on the basis of aj−jcoupling scheme

Multipole ordering inf-electron systems on the basis of aj−jcoupling scheme

Microscopic Theory of Multipole Ordering in f-Electron Systems

Magnetism of Ce(Pd1-xMx)2Al3(M=Ag, Cu) Based on RKKY Interaction

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Magnetism of Ce(Pd_1-xM_x)₂Al₃(M=Ag, Cu) Based on RKKY Interaction