Mechanical, electronic, optical, and thermodynamic properties of orthorhonmbic LiCuBiO4 crystal: a first–priciples study

Density functional theory (DFT) based first-principles calculations using GGA+U method have been performed for the first time to investigate elastic, electronic, optical, thermodynamic properties including charge density, Fermi surface, Mulliken population analysis, and theoretical Vickers hardness of the newly synthesized LiCuBiO4 (LCBO) compound. The calculated structural parameters are in good agreement with available experimental results, which assessed the reliability of our calculations. The analysis of elastic constants indicates mechanical stability of the LCBO. The values of Poisson's and Pugh's ratios confirm the ductile nature of the LCBO. The mechanically anisotropy is found by the different anisotropy factors. The overlapping of valence and conduction bands near the Fermi level (EF) and the several bands crossing the EF reveal the metallic behaviour…