A comprehensive study of mechanical, optoelectronic, and magnetic insights into terbium orthovanadate TbVO₄ via first-principles DFT approach

Over the years, vanadates are attracting sizable consideration of the researchers owing to their versatile functional properties. Through an ab initio computational approach, a comprehensive study was performed on terbium orthovanadate (TbVO4); the study includes an investigation on its electronic structure, magnetic behavior, as well as mechanical and optical properties. The computations are performed by employing the "full-potential linearized augmented plane wave plus local orbital (FP-LAPW + lo) " methodology framed with "density functional theory (DFT) ". To incorporate the "exchange correlation energy/potential " functional into total energy calculations, the "Perdew-Burke and Ernzerhof " approach to "generalized gradient approximation " was employed by using WIEN2k computational code. In addition, to analyze the d-orbital electrons of vanadium (V) and the f-orbital electrons of terbium (Tb) more precisely, the GGA + U approximation is also used. The computational obtained results of structural parameters are found to be in good agreement with the experimentally measured one. Moreover, TbVO4 showed mechanical stability and ductility as well. The computed electronic structure reveals that TbVO4 is a direct gap semiconductor compound with band gap energy comparable to that of the experimentally one. The magnetic moment and density of states results confirm that TbVO4 is an antiferromagnetic material. For completeness, the optical and mechanical anisotropy are also simulated and analyzed.