Pressure-induced phase transition and electronic structure evolution in layered semimetal HfTe_(2)  

作　　者：张美光 陈磊 冯龙 拓换换 张云 魏群 李培芳 Mei-Guang Zhang;Lei Chen;Long Feng;Huan-Huan Tuo;Yun Zhang;Qun Wei;Pei-Fang Li(College of Physics and Optoelectronic Technology,Collaborative Innovation Center of Rare-Earth Functional Materials and Devices Development,Baoji University of Arts and Sciences,Baoji 721016,China;School of Physics,Xidian University,Xi'an 710071,China;College of Mathematics and Physics,Inner Mongolia Minzu University,Tongliao 028043,China)

机构地区：[1]College of Physics and Optoelectronic Technology,Collaborative Innovation Center of Rare-Earth Functional Materials and Devices Development,Baoji University of Arts and Sciences,Baoji 721016,China [2]School of Physics,Xidian University,Xi'an 710071,China [3]College of Mathematics and Physics,Inner Mongolia Minzu University,Tongliao 028043,China

出　　处：《Chinese Physics B》2023年第8期349-354,共6页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China(Grant No.11964026);the Natural Science Basic Research Plan in Shaanxi Province of China(Grant Nos.2023-JC-YB-021,2022JM-035,and 2022JQ-008)。

摘　　要：Motivated by the recent experimental work,the pressure-induced structural transition of well-known two-dimensional(2D)1T-Hf Te_(2)was investigated up to 50 GPa through the advanced CALYPSO structure search technique combined with the first-principles calculations.Our calculations suggested that the 1T-Hf Te_(2)will first transform to C2/m phase at 3.6 GPa with a volume reduction of 7.6%and then to P62m phase at 9.6 GPa with a volume collapse of 4.6%.The occurrences of 3D C2/m and P62m phases mainly originated from the enhanced Te-Te interlayer coupling and the drastic distortions of Hf-Te polyhedrons in P3m1 phase under compression.Concomitantly,the coordination number of Hf atoms increased from six in P3m1 to eight in C2/m and eventually to nine in P62m at elevated pressure.The metallic and semimetallic nature of C2/m and P62m phases were characterized,and the evidence of the reinforced covalent interactions of Te-Hf and Te-Te orbitals in these two novel high-pressure phases were manifested by the atom-projected electronic DOS and Bader charge.

关 键 词：transition metal dichalcogenides pressure-induced phase transition crystal structure electronic structure 

分 类 号：TG111[金属学及工艺—物理冶金] O469[金属学及工艺—金属学]