First-principles study of physical phenomena induced by spin-orbit interaction

2015 Fiscal Year Final Research Report

• Project/Area Number: 24540420
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Mathematical physics/Fundamental condensed matter physics
• Research Institution: National Institute of Advanced Industrial Science and Technology
• Principal Investigator: MIYAKE TAKASHI 国立研究開発法人産業技術総合研究所, 機能材料コンピュテーショナルデザイン研究センター, 主任研究員 (30332638)
• Project Period (FY): 2012-04-01 – 2016-03-31
• Keywords: 第一原理計算 / スピン軌道相互作用 / 密度汎関数理論

Outline of Final Research Achievements

We have developed first-principles calculation methods to analyze physical phenomena originating from spin-orbit interaction. A new formula for the magnetocrystalline anisotropy energy of magnetic materials using orbital angular momentum matrix (2x2 matrix resolved by spin index) has been proposed, and is applied to L10 alloys. Electronic structures of trigonal tellurium and selenium are also studied. These crystals have no inversion symmetry. It is found that a Weyl semimetal phase appears under pressure. The spin texture is hedgehog-like around the H point and the number of spin rotations varies on the kx-ky plane.

Free Research Field

計算物質科学