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- W2039786521 abstract "Abstract The structural stabilities, phase transitions and thermodynamic properties of CaF 2 under high pressure and temperature are investigated by first-principles calculations based on the plane-wave pseudopotential density functional theory method within the generalized gradient approximation (GGA). The calculated lattice parameters of CaF 2 under zero pressure and zero temperature are in good agreement with the existing experimental data and other theoretical data. Our results demonstrate that the sequence of the pressure-induced phase transition of CaF 2 is the fluorite structure (Fm3m), PbCl 2 -type structure (Pnma) and Ni 2 In-type structure (P6 3 /mmc), and the transition pressures are obtained. The temperature-dependent volume and thermodynamic properties of Fm3m phase CaF 2 at 0 GPa are presented. The thermodynamic properties of CaF 2 in Fm3m, Pnma and P6 3 /mmc phases at 300 K are predicted using the corrected and uncorrected quasi-harmonic approximation model. The variations of the thermal expansion α and heat capacity C V with pressure P and temperature T of CaF 2 in the three phases are systematically obtained." @default.
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- W2039786521 date "2013-10-01" @default.
- W2039786521 modified "2023-10-16" @default.
- W2039786521 title "Phase transition and thermodynamic properties of CaF2 via first principles" @default.
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- W2039786521 doi "https://doi.org/10.1016/j.physb.2013.05.033" @default.
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