High-pressure induced magnetic phase transition in half-metallic $\textbf{KBeO}_\textbf{3}$ perovskite

TL;DR

This study investigates the effects of high pressure on the magnetic and electronic properties of the half-metallic KBeO3 perovskite, revealing a pressure-induced magnetic phase transition at around 97 GPa.

Contribution

It is the first to predict a magnetic phase transition in KBeO3 under high pressure using first-principles calculations.

Findings

KBeO3 is mechanically stable and synthesizable.

It exhibits half-metallicity with a 0.67 eV gap and 3μ_B magnetic moment.

A magnetic transition occurs at approximately 97 GPa.

Abstract

In this paper, we present the study of the structural, mechanical, magneto-electronic and thermodynamic properties of the perovskite KBeO$_3$. 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 KBeO$_3$. 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$\mu_{\text{B}}$ per unit cell. In addition, KBeO$_3$ 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.