| CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES |
Prev
Next
|
|
|
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 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.
|
Received: 17 March 2023
Revised: 17 April 2023
Accepted manuscript online: 05 May 2023
|
|
PACS:
|
61.50.Ah
|
(Theory of crystal structure, crystal symmetry; calculations and modeling)
|
| |
61.50.Ks
|
(Crystallographic aspects of phase transformations; pressure effects)
|
| |
71.20.-b
|
(Electron density of states and band structure of crystalline solids)
|
| |
71.18.+y
|
(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). |
Corresponding Authors:
Mei-Guang Zhang, Qun Wei
E-mail: zhmgbj@126.com;weiqunn@xidian.edu.cn
|
Cite this article:
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
|
[1] Mak K F, Lee C, Hone J, Shan J and Heinz T F 2018 Sci. Rep. 8 12757
[29] Grzeszczyk M, Gawraczyński J, Woźniak T, et al. 2002 Acta Phys. Pol. A 141 95
[30] Hong M L, Dai L D, Hu H Y, et al. 2022 J. Mater. Chem. C 10 10541
[31] Zhang X, Liu B, Liu S, et al. 2021 J. Alloys Compd. 867 158923
[32] Tian C, Gao Y P, Tian F B, et al. 2022 Phys. Rev. B 105 L180506
[33] Rahman S, Saqib H, Liang X, et al. 2022 Mater. Today Phys. 25 100698
[34] Wang Y, Lv J, Zhu L and Ma Y 2010 Phys. Rev. B 82 094116
[35] Wang Y, Lv J, Zhu L and Ma Y 2012 Comput. Phys. Commun. 183 2063
[36] Shao X, Lv J, Liu P, et al. 2022 J. Chem. Phys. 156 014105
[37] Tong Q, Lv J, Gao P and Wang Y 2019 Chin. Phys. B 28 106105
[38] Miao J Y, Lu Z S, Peng F and Lu C 2021 Chin. Phys. Lett. 38 066201
[39] Ma L, Wang K, Xie Y, et al. 2022 Phys. Rev. Lett. 128 167001
[40] Wang Q F, Cui W W, Gao K, et al. 2022 Phys. Rev. B 106 054519
[41] Zhong X, Sun Y, Iitaka T, et al. 2022 J. Am. Chem. Soc. 144 13394
[42] Wei Q, Yan Y, Jia X, Yan H, Zhang M, Wu Z and Zhou Y 2023 Phys. Lett. A 457 128540
[43] Zhang S, He J, Zhao Z, Yu D and Tian Y 2019 Chin. Phys. B 28 106104
[44] Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
[45] Blöchl P E 1994 Phys. Rev. B 50 17953
[46] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[47] Perdew J P, Chevary J A, Vosko S H, et al. 1992 Phys. Rev. B 46 6671
[48] Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[49] Grimme S, Antony J, Ehrlich S and Krieg H 2010 J. Chem. Phys. 132 154104
[50] Krukau A V, Vydrov O A, Izmaylov A F and Scuseria G E 2006 J. Chem. Phys. 125 224106
[51] Togo A, Oba F and Tanaka I 2008 Phys. Rev. B 78 134106
[52] Hu K, Lian J C, Zhu L, Chen Q J and Xie S Y 2020 Phys. Rev. B 101 134109
[53] Dekura H, Tsuchiya T, Kuwayama Y and Tsuchiya J 2011 Phys. Rev. Lett. 107 045701
[54] Nishio-Hamane D, Dekura H, Seto Y and Yagi T 2014 Phys. Chem. Miner. 42 385
[55] Xie S Y, Wang L H, Liu F Y, et al. 2018 J. Phys. Chem. Lett. 9 2388
[56] Aoki Y, Sambongi T, Takahashi H, Mori N, Levy F and Berger H 1995 Synth. Met. 71 1883
[57] Mouhat F and Coudert F X 2014 Phys. Rev. B 90 224104
[58] Klipstein P C, Guy D R P, Marseglia E A, et al. 1986 J. Phys. C: Solid State Phys. 19 4953
[59] Burdett J K, Canadell E and Miller G J 1986 J. Am. Chem. Soc. 108 6561
[60] Vajeeston P, Ravindran P, Ravi C and Asokamani R 2001 Phys. Rev. B 63 045115
[61] Zhang M, Wang H, Wang H, Zhang X, Iitaka T and Ma Y 2010 Inorg. Chem. 49 6859
[62] Bader R F W 1990 Atoms in Molecules: A Quantum Theory (Oxford: Oxford University Press) |
| No Suggested Reading articles found! |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
Cited |
|
|
|
|
Altmetric
|
|
blogs
Facebook pages
Wikipedia page
Google+ users
|
Online attention
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
View more on Altmetrics
|
|
|
