ホーム > 研究活動 > 口頭発表(2018) > First-principles calculation of transition-metal Seebeck coefficients

研究活動

First-principles calculation of transition-metal Seebeck coefficients

Turkish Physical Society-34th International Physics Congress (TPS-34)

2018年9月7日(金)

S. Kou

Abstract

The Korringa--Kohn--Rostoker (KKR) method combined with the coherent potential approximation (CPA; KKR-CPA) and linear response theory is applied to first-principles calculation of the Seebeck coefficients of pure metals. The main objective is to develop a practical first-principles scheme that can calculate the conductivities and Seebeck coefficients of metallic systems at finite temperature. Thus, it is necessary to include the effects of electron-phonon scattering, which plays a crucial role at finite temperature, particularly for ordered-structure systems where the conductivity diverges at T=0 K. The approach combines three components: linear response theory in the framework of the KKR method; phonon calculations; and an alloy analogy applied to the local static phonons using the KKR-CPA. The calculated Cu resistivity and Seebeck coefficients for various transition-metal elements at finite temperature show reasonably good overall agreement with experiment.  The present approach provides a framework applicable to a wide range of materials, including pure metals, compounds, doped semiconductors, ordered and disordered alloys, opening up the possibilities of computational design of useful thermoelectric materials.


研究活動

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