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First-Principles Calculation of Temperature Dependent Electrical Resistivity and Seebeck Coefficient

Junjiro Kanamori Memorial International Symposium

2017.9.27-29
(2017.11.28 更新)

S. Ko and H. Akai

Abstract

The Korringa–Kohn–Rostoker method combined with the coherent potential approximation(KKR–CPA) is a powerful tool for calculating single-particle properties of disordered alloys.This technique is extended so as to calculate transport properties of disordered systems[1][2]. The formalism is based on the Kubo–Greenwood formula at T=0. In its proto-type, theeffects of electron–phonon and electron–magnon scatterings are not taken into account. Themain objective of the present study is to develop a practical first principles scheme that cancalculate the conductivity as well as the Seebeck coefficient of metallic systems at finitetemperature including the effects of electron–phonon and electron–magnon scattering. Ourapproach combines 1) linear response theory in the framework of the KKR method, 2) localphonon and magnon approach, and 3) alloy analogy model [3]. As an example, the results ofthe calculation on pure bcc Fe are shown below. The calculations employ the AKAI-KKR andQUENTUM-ESPRESSO codes. The calculated resistivity and the Seebeck coefficient forvarious systems at finite temperature are discussed.

References[1] W. H. Butler, Phys. Rev. B 31, 3260 (1985).[2] M. Oshita, S. Yotsuhashi, H. Adachi, and H. Akai, J. Phys. Soc. Jpn. 78, 024708(2009).[3] H. Ebert, S. Mankovsky, et al., Phys. Rev. B 91, 165132 (2015).


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文部科学省

文部科学省
元素戦略プロジェクト(活動紹介)
NIMS磁石パートナーシップ

元素戦略拠点

触媒・電池元素戦略拠点
触媒・電池元素戦略研究拠点 (京都大学)
東工大元素戦略拠点
東工大元素戦略拠点 (東京工業大学)
構造材料元素戦略研究拠点
構造材料元素戦略研究拠点 (京都大学)
高効率モーター用磁性材料技術研究組合
高効率モーター用 磁性材料技術研究組合