<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>-Reference-Cited by-同舟云学术

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

Published:2022-12-16 Issue:22 Volume:106 Page:
ISSN:2469-9950
Container-title:Physical Review B
language:en
Short-container-title:Phys. Rev. B

Author:

Masuki Ryota^ORCID,Nomoto Takuya^ORCID,Arita Ryotaro^ORCID,Tadano Terumasa^ORCID

Funder

Japan Society for the Promotion of Science

Japan Science and Technology Corporation

Publisher

American Physical Society (APS)

Link

http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevB.106.224104/fulltext

Reference85 articles.

1. The Electric and Optical Behavior of BaTiO3Single-Domain Crystals

2. XCV. Symmetry changes in barium titanate at low temperatures and their relation to its ferroelectric properties

3. Origin of ferroelectricity in perovskite oxides

4. Topical review: recent progress of charge density waves in 2D transition metal dichalcogenide-based heterojunctions and their applications

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