Structural, Elastic, Mechanic, Electronic, and Thermodynamic of LiMoN2 Compound for Electronic and Energy Storage

• Published in: Physics of the solid state Vol. 67; no. 5; pp. 356 - 366
• Main Authors: Djemli, A., Reffas, M., Bouferrache, K., Benlakhdar, F., Yekhlef, R., Belfennache, D., Ahmed, Sameh I., Zerrougui, Z., Chihi, T., Ghebouli, M. A., Fatmi, M., Ghebouli, B.
• Format: Journal Article
• Language: English
• Published: Moscow Pleiades Publishing 01.05.2025; Springer Nature B.V
• Subjects: Anisotropy; Debye temperature; Density functional theory; Elastic properties; Electronic structure; Electronic systems; Mechanical properties; Physics; Physics and Astronomy; Solid State Physics; Superconductivity; Thermal stability; Thermodynamic properties; Thermodynamics; LiMoN; density functional theory (DFT); and hexagonal structure; ab initio calculations; compound

This study explores the structural, elastic, mechanical, electronic, and thermodynamic properties of the LiMoN 2 compound using ab initio calculations based on density functional theory (DFT). The compound’s hexagonal structure exhibits intriguing characteristics, including metallic conductivity and...