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
• ISSN: 1063-7834; 1090-6460
• DOI: 10.1134/S1063783425600499

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 strong Mo–N bonding. Elastic constants confirm its stability under pressures up to 40 GPa, with an analysis of anisotropy and mechanical properties indicating a ductile nature. The electronic structure, dominated by Mo- d and N- p states, suggests potential applications in electronic systems, with features such as a high density of states at the Fermi level pointing to superconductivity. Thermodynamic properties, including heat capacities, Debye temperature, and entropy, are evaluated under varying temperatures and pressures, demonstrating its thermal stability and suitability for high-performance applications. These results provide a comprehensive understanding of the LiMoN 2 compound’s properties and its potential for advanced material applications.