First-principles calculation of rhombohedral perovskite MgAgF 3 : a DFT study of optical, electronic, elastic, thermodynamic and mechanical properties
Abstract
Dynamic and thermodynamic stability, verified through phonon and heat-capacity analyses, supports the feasibility of MgAgF 3 in practical scenarios.
Fields of Study & Subjects
Heusler alloys: electronic and magnetic properties
Inorganic Fluorides and Related Compounds
Machine Learning in Materials Science
Publication details
- Journal / source
- Materials Advances
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 7
- Issue
- 5
- Pages
- 2675–2689
- Publication date
- 1 January 2026
- Language
- EN