Abstract
The equilibrium lattice parameters, bulk modulus, and phase transition of BeO are investigated by using the density functional theory with the Perdew-Burke-Ernzerhof (PBE) and Perdew and Zunger (PZ) functionals. With two different exchange-correlation functionals, we predict the similar results that BeO is stable in hexagonal wurtzite (B4) phase up to pressure of 100 GPa and then transforms directly into the rocksalt (B1) phase. The calculated phonon dispersion curves of the B4 phase BeO are in excellent agreement with the experimental data. Under compression, the phonon dispersion curves of BeO in the B4 phase do not show any anomaly or instability. Within the quasiharmonic approximation (QHA) plus empirical energy corrections (EEC) calculations, the thermal equation of state and thermodynamic properties of BeO are obtained. The EECs improve the systematic deviations of PBE and PZ functionals and reproduce the experimental results in the range of the validity of the QHA. Moreover, the effect of EECs on the phase stability has been investigated.
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