Dynamical CPA and Tight-Binding LMTO Approach to Correlated Electron System

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dc.creatorKakehashi, Y.
dc.creatorShimabukuro, T.
dc.creatorTamashiro, T
dc.creatorNakamura, T.
dc.date2008-07-05
dc.date.accessioned2026-07-07T09:48:41Z
dc.date.available2026-07-07T09:48:41Z
dc.descriptionDynamical Coherent-Potential Approximation (CPA) to correlated electrons has been extended to a system with realistic Hamiltonian which consists of the first-principles tight-binding Linear Muffintin Orbital (LMTO) bands and intraatomic Coulomb interactions. Thermodynamic potential and self-consistent equations for Green function are obtained on the basis of the functional integral method and the harmonic approximation which neglects the mode-mode couplings between the dynamical potentials with different frequency. Numerical calculations have been performed for Fe and Ni within the 2nd-order dynamical corrections to the static approximation. The band narrowing of the quasiparticle states and the 6 eV satellite are obtained for Ni at finite temperatures. The theory leads to the Curie-Weiss law for both Fe and Ni. Calculated effective Bohr magneton numbers are 3.0 $μ_{\rm B}$ for Fe and 1.2 $μ_{\rm B}$ for Ni, explaining the experimental data. But calculated Curie temperatures are 2020 K for Fe and 1260 K for Ni, being still overestimated by a factor of two as compared with the experimental ones. Dynamical effects on electronic and magnetic properties are discussed by comparing with those in the static approximations.
dc.descriptionTo be published in J. Phys. Soc. Jpn. 77 No.9 (2008)
dc.identifierhttps://arxiv.org/abs/0807.0847
dc.identifierhttp://arxiv.org/abs/0807.0847
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/164308
dc.subjectStrongly Correlated Electrons
dc.subjectMaterials Science
dc.titleDynamical CPA and Tight-Binding LMTO Approach to Correlated Electron System
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