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

Abstract

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 of the LCBO. The electronic charge density mapping and Mulliken population analysis exhibits a combination of covalent, ionic, and metallic bonding of the LCBO. The calculated Fermi surface comprised of two-dimensional topology due to the low-dispersion of O-2p and Cu-3d states, which implies the possible multi-band nature of LCBO. The analysis of thermodynamic and various optical properties suggest that LCBO can be a potential candidate for optoelectronic devices in the visible and ultraviolet energy regions and as a thermal barrier coating (TBC) material. Keywords: DFT calculations, Mechanical properties, Electronic properties, Optical properties, Thermodynamic properties