Scientific Reports, Journal Year: 2025, Volume and Issue: 15(1)

Published: Feb. 26, 2025

Abstract In this theoretical analysis, the pressure-dependent structural, electronic, mechanical, and optoelectronic properties of LiMCl 3 (M = Mg, Be) have been calculated using density functional theory within framework GGA PBE hybrid HSE06 functional. At ambient pressure, lattice parameters match well with previously reported values, validating accuracy study. Geometry optimization reveals that under increasing hydrostatic both unit cell volume decrease. Additionally, band structure exhibits notable phenomena over pressure range from 0 to 100 GPa. For LiMgCl compound, bandgap decreases an indirect 4 eV a direct 2.563 eV. Similarly, LiBeCl shows 2.388 0.096 The optical , including absorption coefficient, reflectivity, refractive index, dielectric function, conductivity, throughout study varying conditions. analysis Be, Mg) enhance thereby rendering these materials more suitable for applications. To assess stability compounds, elastic constants were analyzed, indicating ductile anisotropic characteristics different These investigated are use in devices due their favorable physical circumstances.

Language: Английский