Development of first-principles method for f-electron systmes and its application to calculations of magnetic anisotropy energy

2017 Fiscal Year Final Research Report

• Project/Area Number: 26400330
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Condensed matter physics II
• Research Institution: The University of Tokyo
• Principal Investigator: Akai Hisazumi 東京大学, 物性研究所, 特任教授 (70124873)
• Research Collaborator: OGURA Masako ルートヴィヒ・マクシミリアン大学, ミュンヘン, 研究員 (30397640)
• Project Period (FY): 2014-04-01 – 2018-03-31
• Keywords: f電子系 / 磁気異方性 / 自己相互作用補正 / 最適化有効ポテンシャル / 交換相互作用 / フルポテンシャル / 非局所ポテンシャル / 国際情報交換

Outline of Final Research Achievements

The purposes of the present research are, firstly, to develop methods that enable us to treat the f-states of rare earth elements within the framework of the density functional theory, and second, to apply thus obtained methods for study of the electronic structure and magnetic properties of rare earth systems. Tow methods were developed: one is to include the self-interaction correction (SIC) to the f-states and the other is a full-potential version of the optimized effective potential method. The latter, which is completely within the framework of the density functional theory, turned out to be much more powerful than the former for the investigation of the electronic structure of f-electron systems. As applications of these methods, the electronic structure and magnetic anisotropy energy of rare earth permanent magnet materials were investigated.

Free Research Field

物性理論