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

Document Type

Article

Publication Date

10-1-2024

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 CsMgO 3 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 CsMgO 3 , with a significant band gap of 6.85 eV in the spin-up direction. The calculated total magnetic moment of 3 mu B 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 CsMgO 3 properties and paves the way for potential applications in spintronics or related fields due to its half-metallic character and sizable band gap.

Keywords

Perovskite, CsMgO3, First-Principles Calculations, Half-metallic, Magnetic Properties

Publication Title

Chemical Physics

Divisions

nanotechnology

Volume

586

Publisher

Elsevier

Publisher Location

RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS

This document is currently not available here.

Share

COinS