Home >  研究会等 > (延期)有限温度におけるフォノンと結晶構造の第一原理計算:自己無撞着フォノンによるアプローチ


日程 : 2022年6月24日(金) 16:00 - 17:00 場所 : 物性研究所本館6階 大講義室(A632)とオンライン(Zoom)のハイブリッド形式 講師 : 只野 央将 所属 : 国立研究開発法人物質・材料研究機構 世話人 : 杉野 修 (63290)
e-mail: sugino@issp.u-tokyo.ac.jp

First-principles structural optimization and phonon calculation based on density functional theory (DFT) are widely used and indispensable in modern materials science study. While these approaches are quite powerful for predicting ground state properties, predicting finite-temperature structures and phonons remains challenging because various elementary excitations, particularly phonons, and their temperature dependence need to be considered. In this seminar, we present a self-consistent phonon (SCP) theory [1] and its extension as an effective way to access finite-temperature phonons and structures. We discuss the accuracy and efficiency of the SCP approaches by showing our recent results on CsPbBr3 [2] and BaTiO3 [3].

[1] T. Tadano and S. Tsuneyuki, Phys. Rev. B 92, 054301 (2015).
[2] T. Tadano and W. A. Saidi, arXiv:2103.00745.
[3] R. Masuki, T. Nomoto, R. Arita, and T. Tadano, arXiv:2205.08789.


(公開日: 2022年06月16日)