Systematic investigations of structural, electronic, elastic, and thermodynamic properties of LaMoN3 under high pressure from first principles

Abstract Nitride perovskites are novel materials with unique properties, offering significant potential for application in fields such as superconductivity, waveguides, and sensors. LaMoN3, in particular, has been reported to exhibit excellent ferroelectric properties and dynamic stability under moderate pressure. However, a comprehensive study of its physical properties under high pressure is still lacking. Therefore, we systematically investigate the structural, electronic, mechanical, and thermodynamic properties of LaMoN3 up to 40 GPa using first-principles calculations. Our analysis of the band structure and density of states under high pressure suggests that the R3c and Pna21 phases are promising candidates for semiconductor applications. The phonon dispersion spectra reveal no imaginary frequency below 40 GPa, indicating that both the R3c and Pna21 phases are dynamically stable within this pressure range. In terms of elastic properties, the R3c and Pna21 phases satisfy the Born stability criterion up to 35 GPa and 40 GPa, respectively. Both phases exhibit ductility, with the Pna21 phase demonstrating greater stiffness than the R3c phase. Furthermore, the thermodynamic properties of LaMoN3 are analyzed using the quasi-harmonic Debye model, indicating that the Pna21 possesses optimal thermal conductivity. Our investigation presents a comprehensive analysis of the physical properties and stability of LaMoN3 under high pressure, offering valuable insights for future applications and material development.