Stability and optical properties of vanadium with gga and gga+u calculations

The stability of the bcc non-magnetic (NM) state in Vanadium (V) and the optical properties are investigated, using the full-potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) and GGA+U within the framework of density functional theory (DFT), as implemented in the WIEN2k computational package code. As compared to other 3d transition metals such as Fe, Co, and Ni, the non-magnetic state of bcc V has been found to be distinct from that seen in previous studies. We have discovered that the density of state (DOS), for both GGA and GGA+U, doesn't change much with NM and AFM states, however the DOS differs significantly with FM states. The lowest partial density of state (PDOS) at EF is for FM with GGA+U, while the maximum PDOS is for NM with GGA+U. In addition, the d-states of V contribute to the DOS's valence band maximum (VBM). In terms of the optical properties, we computed the interband dielectric function (ω), variation in the energy-loss spectrum L(ω), absorption coefficient α(ω), refractive index n(ω), reflectivity R(ω), and optical absorption σ(ω) for bcc V for NM, FM, and AFM states. We discovered that our results were comparable and superior to those of the other studies.