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

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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)

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

Suggested Citation

  • Antik Sihi & Sudhir K. Pandey, 2020. "A detailed electronic structure study of Vanadium metal by using different beyond-DFT methods," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 93(1), pages 1-8, January.
    • Handle: RePEc:spr:eurphb:v:93:y:2020:i:1:d:10.1140_epjb_e2019-100500-8
    DOI: 10.1140/epjb/e2019-100500-8
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    Solid State and Materials;

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