Development of van der Waals spin density functional method and application to the systems under high pressure and high external magnetic field

2017 Fiscal Year Final Research Report

• Project/Area Number: 15K05165
• 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: Kanazawa University
• Principal Investigator: Oda Tatsuki 金沢大学, 数物科学系, 教授 (30272941)
• Co-Investigator(Renkei-kenkyūsha): 濱田 幾太郎 大阪大学, 大学院工学研究科, 准教授 (80419465)
• Research Collaborator: 小幡 正雄 金沢大学, 数物科学系, 助教 ; 小谷 岳生 鳥取大学, 大学院工学研究科, 教授
• Project Period (FY): 2015-04-01 – 2018-03-31
• Keywords: 密度汎関数法 / 分散力 / 固体酸素 / 強制強磁性

Outline of Final Research Achievements

It is required to evaluate accurately van der Waals’s forces (dispersion forces) in a material such as molecular crystal, for the analysis of material properties. Our group has developed a new van der Waals spin density functional first in the world, which is capable of accepting magnetic materials. To capture properties of the new functional, we practically carried out the analysis of electronic structures in a pair of oxygen molecules and in solid oxygens, and optimized the atomic structures for them. Furthermore, we performed several applications to oxygen systems under an extremum state condition, such as under high pressure or under high magnetic field, and to some other systems.

Free Research Field

分子性固体の高圧・強磁場極限物性