A detailed electronic structure study of Vanadium metal by using different beyond-DFT methods
School of Basic Sciences, Indian Institute of Technology Mandi,
2 School of Engineering, Indian Institute of Technology Mandi, Kamand 175005, India
Received in final form: 26 November 2019
Published online: 20 January 2020
We report a detailed electronic structure calculation for Vanadium (V) using DFT, DFT+U, G0W0, GW0 and DFT+DMFT methods. The calculated values of W, U and J by cRPA method are ~1.1, ~3.4 and ~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 GW0. The shallowness of the dips lying ~−1.5 eV and ~1.0 eV in ES are properly explained by DFT+DMFT method only, due to the presence of incoherent t2g states. This work suggests that for the proper explanation of ES, sophisticated many-body theory is needed even for the simple metal.
Key words: Solid State and Materials
© EDP Sciences / Società Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature, 2020