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Quasiparticle self-consistent band structure and excitons of V<sub>2</sub>O<sub>5 </sub>and LiV<sub>2</sub>O<sub>5</sub>

ORAL

Abstract

V2O5 is a layered material of interest as Li battery cathode. Recent cathodoluminescence measurements by Walker et al. [J. Mater. Chem 8, 11800 (2020)] show effects as function of Li content which are not yet understood, in particular in view of the recent finding that exitonic effects are huge in V2O5 [Gorelov et al. npj Comput. Mater. 8, 94 (2022)]. We present calculations of the band structure and optical properties of V2O5 and LiV2O5 in the α and γ-structures. The self-energy is calculated using the quasiparticle self-consistent QSGW method with W calculated either with or without ladder diagrams as recently implemented in the Questaal-code [Cunning- ham et al. arXiv:2106.05759]. The quasiparticle gap is found to be much higher than the optical gap and is only slightly reduced by including ladder diagrams, while exciton binding energies exceed 1.5 eV. The gap and exciton binding energies are further enhanced in monolayer V2O5. In both α and γ-LiV2O5 we find an antiferromagnetic ordering of the magnetic moments along the zig-zag chain direction, induced by half-filling of the V-dxy-splitoff band. We investigate the effects of this Li induced band filling on the quasiparticle band structure and excitons.

Presenters

  • Claudio Garcia

    Case Western Reserve University

Authors

  • Claudio Garcia

    Case Western Reserve University

  • Santosh K Radha

    Case Western Reserve Univeristy

  • Walter R Lambrecht

    Case Western Reserve University