期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 34, 期 31, 页码 -出版社
IOP Publishing Ltd
DOI: 10.1088/1361-648X/ac742f
关键词
calculations; charge density wave; phase diagram
资金
- New Generation Research Program at Korea Institute for Advanced Study (KIAS) [CG079701]
- National Research Foundation of Korea [CG079701] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
The patterns and periods of charge density waves (CDWs) in transition metal dichalcogenides have complex phase diagrams. Through calculations using an interatomic potential energy function model, it has been found that the CDWs exhibit various phase transitions depending on pressure, temperature, metal intercalation, or chalcogen alloying. The study also reveals the relationship between the CDW phase transitions and lattice anharmonicity.
Patterns and periods of charge density waves (CDWs) in transition metal dichalcogenides exhibit complex phase diagrams that depend on pressure, temperature, metal intercalation, or chalcogen alloying. The phase diagrams have been understood in the context of Landau free energy model which explains the lock-in behavior in the commensurate-incommensurate phase transition and rotational symmetry breaking (stripe phase) in CDW phase. Here, we present that our interatomic potential energy function has not only reproduced the above behaviors in the temperature-dependent phase diagram of monolayer H-TaSe2 without adjustable parameters, but also predict a new commensurate-commensurate phase transition. For the calculation, eigenmodes of the lattice potential were used for variables in the interatomic potential and CDWs are obtained as ground states of interacting eigenmodes. Unlike Landau model, the parameters in our potential energy function are directly calculated from first-principles. Our work explicitly shows how the aforementioned behaviors in CDW phase transition are related with the lattice anharmonicity.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据