<i>Ab initio</i> structural optimization at finite temperatures based on anharmonic phonon theory: Application to the structural phase transitions of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>BaTiO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math> | 研究者総覧SAMURAI - 物質・材料研究機構 (NIMS)

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Ab initio structural optimization at finite temperatures based on anharmonic phonon theory: Application to the structural phase transitions of BaTiO3

Ryota Masuki, Takuya Nomoto, Ryotaro Arita, Terumasa Tadano.

Physical Review B 106 [22] 224104. 2022.

https://doi.org/10.1103/physrevb.106.224104

NIMS著者

只野央将

Materials Data Repository (MDR)上の本文・データセット

作成時刻: 2022-12-22 03:28:23 +0900更新時刻: 2024-03-31 17:09:37 +0900

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