Theoretical Study of Pseudo Two-Step Phase Transition Behaviors in Bilayer 1T-TiSe2

被引：0
作者：
Chen, Liujie [1 ]
Jiang, Zhenyi [1 ]
Zheng, Jiming [1 ]
Zhang, Xiaodong [1 ]
机构：
[1] Northwest Univ, Inst Modern Phys, Shaanxi Key Lab Theoret Phys Frontiers, Xian 710069, Peoples R China
来源：
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2025年 / 262卷 / 05期
基金：
中国国家自然科学基金;
关键词：
bilayer; 1T-TiSe2; charge density wave; two-stage phase transitions; CHARGE-DENSITY WAVES; TISE2;
D O I：
10.1002/pssb.202400573
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
High-temperature metal phase of bilayer and bulk 1T-TiSe2 will undergo two-stage phase transition (PT) while monolayer samples undergo only one-stage PT upon cooling. Such a surprising two-stage PT behavior of bilayer samples has not well been understood up to now. In this study, the theoretical calculations with density functional theory revealed that so called two-stage PT is actually a traditional one-stage PT. One layer of bilayer 1T-TiSe2 will undergo a 2 x 2 x 1 charge density wave (CDW) alone, and then the 2 x 2 x 1 CDW supercells of another layer subsequently take place upon further decreasing temperature. Since the potential barriers of PT between any two CDW configurations are on the order of only several meV/TiSe2, it is easy to realize their transformations between various CDW configurations for bilayer 1T-TiSe2. In fact, the hidden order with CDW phase only in one layer or phase separation is widely present in 1T-TiSe2 multilayer samples.
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页数：5
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