Nouri, Toufik and Khelfaoui, Friha and Amara, Kadda and Belkharroubi, Fadila and Al-Douri, Y. and Abu Odeh, Ali and Al-Samarai, Riyadh A. (2024) A first-principles investigation of structural, mechanical, electronic and magnetic properties of CsMgO3 perovskite. Chemical Physics, 586. p. 112391. ISSN 0301-0104, DOI https://doi.org/10.1016/j.chemphys.2024.112391.
Full text not available from this repository.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.
| Item Type: | Article |
|---|---|
| Funders: | UNSPECIFIED |
| Uncontrolled Keywords: | Perovskite; CsMgO3; First-Principles Calculations; Half-metallic; Magnetic Properties |
| Subjects: | T Technology > TJ Mechanical engineering and machinery T Technology > TK Electrical engineering. Electronics Nuclear engineering |
| Divisions: | Deputy Vice Chancellor (Research & Innovation) Office > Nanotechnology & Catalysis Research Centre |
| Depositing User: | Ms. Juhaida Abd Rahim |
| Date Deposited: | 31 Dec 2024 08:35 |
| Last Modified: | 31 Dec 2024 08:35 |
| URI: | http://eprints.um.edu.my/id/eprint/46786 |
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