A detailed electronic structure study of Vanadium metal by using different beyond-DFT methods

摘要

We report a detailed electronic structure calculation for Vanadium (V) using DFT, DFT+U, G(0)W(0), GW(0) and DFT+DMFT methods. The calculated values of W, U and J by cRPA method are similar to 1.1, similar to 3.4 and similar to 0.52 eV, respectively. The comparison between calculated spectra (CS) and experimental spectra (ES) suggests that W (U) is more accurate for DFT+U (DFT+DMFT) method. The CS, obtained by these methods, give fairly good agreement with ES for peaks' positions except GW(0). The shallowness of the dips lying similar to-1.5 eV and similar to 1.0 eV in ES are properly explained by DFT+DMFT method only, due to the presence of incoherent t(2g) states. This work suggests that for the proper explanation of ES, sophisticated many-body theory is needed even for the simple metal.