A first-principles investigation of structural, mechanical, electronic and magnetic properties of CsMgO3 perovskite

Abstract

Using density functional theory (DFT) with the generalized gradient approximation (GGA), we have performed a comprehensive investigation of the structural, elastic, electronic, and magnetic properties of CsMgO3 perovskite. Our calculations reveal a ferromagnetic ground state with a lattice constant of 8.17 Bohr, this ferromagnetic configuration is confirmed to be dynamically and mechanically stable. Electronic band structure and density of states (DOS) analysis unveil half-metallic behaviour in CsMgO3, with a significant band gap of 6.85 eV in the spin-up direction. The calculated total magnetic moment of 3 μB further supports its half-metallic character. The spin-polarization of p electrons in O atoms emerges as the primary source of magnetic moment. This study provides valuable insights into CsMgO3 properties and paves the way for potential applications in spintronics or related fields due to its half-metallic character and sizable band gap