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

• Main Authors: Nouri, Toufik, Khelfaoui, Friha, Amara, Kadda, Belkharroubi, Fadila, Al-Douri, Y., Abu Odeh, Ali, Al-Samarai, Riyadh A.
• Format: Article
• Published: Elsevier 2024
• Subjects: TJ Mechanical engineering and machinery; TK Electrical engineering. Electronics Nuclear engineering
• Online Access: http://eprints.um.edu.my/46786/; https://doi.org/10.1016/j.chemphys.2024.112391

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...