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

Abstract

This study explores the structural, elastic, mechanical, electronic, and thermodynamic properties of the LiMoN₂ 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 LiMoN₂ compound’s properties and its potential for advanced material applications.