Regular Article

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

¹ School of Basic Sciences, Indian Institute of Technology Mandi, Kamand 175005, India
² School of Engineering, Indian Institute of Technology Mandi, Kamand 175005, India

^a e-mail: sihiantik10@gmail.com
^b e-mail: sudhir@iitmandi.ac.in

Received: 15 October 2019
Received in final form: 26 November 2019
Published online: 20 January 2020

Abstract

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 t_2g states. This work suggests that for the proper explanation of ES, sophisticated many-body theory is needed even for the simple metal.