Dynamical Coherent-Potential Approximation and Tight-Binding Linear Muffintin Orbital Approach to Correlated Electron System(Condensed matter: electronic structure and electrical, magnetic, and optical properties)

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概要

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• Dynamical 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 second-order dynamical corrections to the static approximation. The band narrowing of the quasiparticle states and the 6eV 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 3.0μ_B for Fe and 1.2μ_B for Ni, explaining the experimental data. But calculated Curie temperatures are 2020K for Fe and 1260K 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.

• 2008-09-15

著者

• KAKEHASHI Yoshiro

  Department of Physics and Earth Sciences, Faculty of Science, University of the Ryukyus

• Nakamura Tetsuro

  Department Of Physics And Earth Sciences Faculty Of Science University Of The Ryukyus

• Nakamura Tetsuro

  Department Of Electric And Electronic Engineering Toyohashi University Of Technology

• SHIMABUKURO Takafumi

  Department of Physics and Earth Sciences, Faculty of Science, University of the Ryukyus

• TAMASHIRO Toshihito

  Department of Physics and Earth Sciences, Faculty of Science, University of the Ryukyus

• Kakehashi Yoshiro

  Department Of Physics And Earth Sciences Faculty Of Science University Of Ryukyus

• Tamashiro Toshihito

  Department Of Physics And Earth Sciences Faculty Of Science University Of The Ryukyus

• Shimabukuro Takafumi

  Department Of Physics And Earth Sciences Faculty Of Science University Of The Ryukyus

• Nakamura Tetsuro

  Department Of Colorectal Surgery Cleveland Clinic Florida

• Nakamura Tetsuro

  Department of Applied Physics and Physico-Informatics, Faculty of Science and Technology, Keio University, Yokohama 223-8522, Japan

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