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• W3097663229 endingPage "030502" @default.
• W3097663229 startingPage "030502" @default.
• W3097663229 abstract "Detailed density functional theory (DFT) calculations of the structural, mechanical, thermodynamic, and electronic properties of crystalline CaF 2 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 → PbCl 2 -type phase → Ni 2 In-type phase transition in CaF 2 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 PbCl 2 -type and Ni 2 In-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 CaF 2 is studied. It is found that the high-pressure phase of Ni 2 In-type structure has better stiffness in CaF 2 crystal, and the hardness of the material has hardly changed in the second phase transition. Finally, the electronic structure of CaF 2 is also analyzed with the change of pressure. By analyzing the band gap and density of states, the large band gap indicates the CaF 2 crystal is always an insulator at 0 GPa–150 GPa." @default.
• W3097663229 created "2020-11-09" @default.
• W3097663229 creator A5027835055 @default.
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• W3097663229 date "2021-03-01" @default.
• W3097663229 modified "2023-10-18" @default.
• W3097663229 title "Detailed structural, mechanical, and electronic study of five structures for CaF₂ under high pressure*" @default.
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• W3097663229 doi "https://doi.org/10.1088/1674-1056/abc67d" @default.
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