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

Antik Sihi () and Sudhir K. Pandey ()
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Antik Sihi: School of Basic Sciences, Indian Institute of Technology Mandi
Sudhir K. Pandey: School of Engineering, Indian Institute of Technology Mandi

The European Physical Journal B: Condensed Matter and Complex Systems, 2020, vol. 93, issue 1, 1-8

Abstract: 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 t2g states. This work suggests that for the proper explanation of ES, sophisticated many-body theory is needed even for the simple metal. Graphical abstract

Keywords: Solid; State; and; Materials (search for similar items in EconPapers)
Date: 2020
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DOI: 10.1140/epjb/e2019-100500-8

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