High-pressure induced magnetic phase transition in half-metallic KBeO3 perovskite

In this paper, we present the study of the structural, mechanical, magneto-electronic and thermodynamic properties of the perovskite KBeO3. The calculations were performed by the full potential augmented plane wave method, implemented in the WIEN2k code which is based on density functional theory, using generalized gradient approximation. The computed formation energy and elastic constants indicate the synthesizability and mechanical stability of KBeO3. Moreover, our results showed that the latter is a half-metallic material with half-metallic gap of 0.67 eV and an integer magnetic moment of 3(mu B) per unit cell. In addition, KBeO3 maintains the half-metallic character under the pressure up to about 97 GPa corresponding to the predicted magnetic-phase transition pressure from ferromagnetic to non-magnetic state. The volume ratio V/V-0, bulk modulus, heat capacity, thermal expansion and the Debye temperature are analyzed using the quasi-harmonic Debye model.