中国物理B ›› 2023, Vol. 32 ›› Issue (8): 86101-086101.doi: 10.1088/1674-1056/acd2bf
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
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
摘要: 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 P$\bar{{6}}$2m phase at 9.6 GPa with a volume collapse of 4.6%. The occurrences of 3D C2/m and P$\bar{{6}}$2m phases mainly originated from the enhanced Te-Te interlayer coupling and the drastic distortions of Hf-Te polyhedrons in P$\bar{{3}}$m1 phase under compression. Concomitantly, the coordination number of Hf atoms increased from six in P$\bar{{3}}$m1 to eight in C2/m and eventually to nine in P$\bar{{6}}$2m at elevated pressure. The metallic and semimetallic nature of C2/m and P$\bar{{6}}$2m 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.
中图分类号: (Theory of crystal structure, crystal symmetry; calculations and modeling)