Enthalpy per atom of the B4, B3, and B1 phases as function of pressure with PBE (a) and PZ (b) functionals.
Phonon dispersion curves of B4 BeO at 0 GPa and 0 K [(solid line) PBE and (dashed line) PZ]. The solid circles are inelastic x-ray scattering data (Ref. 20 ) measured at room temperature.
The phonon dispersion curves of the B4 phase BeO along high-symmetry directions at different volumes [(solid line) PBE and (dashed line) PZ]. (a) V = 12.19 Å3 (PBE) and V = 11.67 Å3 (PZ), (b) V = 10.09 Å3 (PBE) and V = 9.67 Å3 (PZ), and (c) V = 8.36 Å3 (PBE) and V = 8 Å3 (PZ).
Thermal expansion coefficient α V as a function of temperature at 0 GPa. The solid line is taken from the results of Wdowik. 19 The insets show a zoom in the high-temperature regions of the graph and the point of inflections.
Heat capacity C P as a function of temperature at 0 GPa, in comparison with the experimental data. 45,46
The entropy S of B4 phase BeO at 0 GPa as a function of temperature.
Variation of the Grüneisen parameter γ with temperature at 0 GPa.
The adiabatic bulk modulus B S of B4 phase BeO at 0 GPa as a function of temperature.
The difference between the corrected Gibbs free energy using the three EEC schemes and uncorrected G, and the additive terms contributing to it are shown. The points have been added to mark each of the curves corresponding to different terms: ΔF vib (squares), PΔV (circles), ΔE sta (triangles), and ΔG (diamonds).
The lattice parameters a and c (Å), axial ratio c/a, zero pressure bulk modulus B 0 (GPa), and its pressure derivative B′.
The transition pressure (GPa) of BeO with PBE and PZ functionals, compared with other theoretical results.
Our Raman frequencies (in cm−1) for B4 phase BeO, compared with the available experimental and theoretical data.
Thermodynamic properties of B4 phase BeO at ambient conditions (298 K and 0 GPa), compared with the available experimental data.
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