Pressure-induced phase transition and electronic structure evolution in layered semimetal HfTe2
Mei-Guang Zhang(张美光)1,†, Lei Chen(陈磊)1, Long Feng(冯龙)1, Huan-Huan Tuo(拓换换)1, Yun Zhang(张云)1, Qun Wei(魏群)2,‡, and Pei-Fang Li(李培芳)3
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
Abstract Motivated by the recent experimental work, the pressure-induced structural transition of well-known two-dimensional (2D) 1T-HfTe2 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-HfTe2 will first transform to C2/m phase at 3.6 GPa with a volume reduction of 7.6% and then to P2m phase at 9.6 GPa with a volume collapse of 4.6%. The occurrences of 3D C2/m and P2m phases mainly originated from the enhanced Te-Te interlayer coupling and the drastic distortions of Hf-Te polyhedrons in Pm1 phase under compression. Concomitantly, the coordination number of Hf atoms increased from six in Pm1 to eight in C2/m and eventually to nine in P2m at elevated pressure. The metallic and semimetallic nature of C2/m and P2m 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.
(Fermi surface: calculations and measurements; effective mass, g factor)
Fund: Project supported by the National Natural Science Foundation of China (Grant No.11964026) and the Natural Science Basic Research Plan in Shaanxi Province of China (Grant Nos.2023-JC-YB-021,2022JM-035, and 2022JQ-008).
Mei-Guang Zhang(张美光), Lei Chen(陈磊), Long Feng(冯龙), Huan-Huan Tuo(拓换换), Yun Zhang(张云), Qun Wei(魏群), and Pei-Fang Li(李培芳) Pressure-induced phase transition and electronic structure evolution in layered semimetal HfTe2 2023 Chin. Phys. B 32 086101
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