Structural Phase Transition, Electronic, and Mechanical Properties of Beryllium Oxide: Temperature and Pressure‐Induced Effects

Abstract

In this work, we focus on the study of the structural, electronic, and elastic properties of beryllium oxide under the influence of both temperature and pressure. Therein, we use the density functional theory (DFT) and quasi‐harmonic Debye model within the general gradient approximation (GGA). The results show that the enthalpy of BeO with wurtzite structure is lower than that with rocksalt structure at 171.74 GPa. Through our calculations, we deliberated the structural (a and c), electronic (band structure and partial density of states), and elastic properties (elastic constants, shear modulus, bulk modulus, and Young's modulus) at high temperature and under different pressures. In addition, we find that our results are in good agreement with previous experimental and theoretical results at P = 0 GPa and T = 0 K. Our results at high temperature and under different pressures can be considered as a new reference for further investigation.