Detailed structural, mechanical, and electronic study of five structures for CaF2 under high pressure

doi:10.1088/1674-1056/abc67d

Abstract Detailed density functional theory (DFT) calculations of the structural, mechanical, thermodynamic, and electronic properties of crystalline CaF₂ with five different structures in the pressure range of 0 GPa-150 GPa are performed by both GGA (generalized gradient approximation)-PBE (Perdew-Burke-Ernzerhof) and LDA (local density approximation)-CAPZ (Cambridge Serial Total Energy Package). It is found that the enthalpy differences imply that the fluorite phase

\to

PbCl₂-type phase

\to

Ni₂In-type phase transition in CaF₂ occurs at P_GGA1 = 8.0 GPa, P_GGA2 = 111.4 GPa by using the XC of GGA, and P_LDA1 = 4.5 GPa, P_LDA2 = 101.7 GPa by LDA, respectively, which is consistent with previous experiments and theoretical conclusions. Moreover, the enthalpy differences between PbCl₂-type and Ni₂In-type phases in one molecular formula become very small at the pressure of about 100 GPa, indicating the possibility of coexistence of two-phase at high pressures. This may be the reason why the transition pressure of the second phase transition in other reports is so huge (68 GPa-278 GPa). The volume changed in the second phase transition are also consistent with the enthalpy difference result. Besides, the pressure dependence of mechanical and thermodynamic properties of CaF₂ is studied. It is found that the high-pressure phase of Ni₂In-type structure has better stiffness in CaF₂ crystal, and the hardness of the material has hardly changed in the second phase transition. Finally, the electronic structure of CaF₂ is also analyzed with the change of pressure. By analyzing the band gap and density of states, the large band gap indicates the CaF₂ crystal is always an insulator at 0 GPa-150 GPa.

Keywords: density functional theory (DFT) high-pressure phase transition coexistence

Received: 15 August 2020
Revised: 13 September 2020
Accepted manuscript online: 31 October 2020

PACS:

05.70.Fh

(Phase transitions: general studies)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 61971229).

Corresponding Authors: ^†Corresponding author. E-mail: yguo@nuist.edu.cn

Cite this article:

Ying Guo(郭颖), Yumeng Fang(方钰萌), and Jun Li(李俊) Detailed structural, mechanical, and electronic study of five structures for CaF₂ under high pressure 2021 Chin. Phys. B 30 030502

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Detailed structural, mechanical, and electronic study of five structures for CaF2 under high pressure

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Detailed structural, mechanical, and electronic study of five structures for CaF₂ under high pressure