Quasiparticle self-consistent GW calculations of the electronic band structure of bulk and monolayer V2O5

Bhandari, Churna; Lambrecht, Walter R.  L.; van Schilfgaarde, Mark

doi:10.1103/PhysRevB.91.125116

Title: Quasiparticle self-consistent $G W$ calculations of the electronic band structure of bulk and monolayer $V_{2} O_{5}$

Journal Article · Tue Mar 10 00:00:00 EDT 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.91.125116· OSTI ID:1593458

Bhandari, Churna ^[1];

^[1]; van Schilfgaarde, Mark ^[2]

Case Western Reserve Univ., Cleveland, OH (United States)
King's College London (United Kingdom)

Quasiparticle self-consistent (QS) GW calculations are performed for bulk and monolayer V₂O₅. The orbital character of the bands and the bulk monolayer difference at the LDA level are discussed first. We discover that the QSGW self-energy overestimates the gap by an unusually large amount. The main reason for this is identified to be the lattice polarization effect: The large LO-TO splittings in this polar material enhance the screening and reduce the screened Coulomb interaction affecting the gap. Moreover, the effect is estimated to reduce the screened Coulomb interaction and hence the self-energy by a factor 0.38 (for bulk) and brings the calculated optical response functions in fairly good agreement with experiment. For monolayer V₂O₅ we find that the QSGW gap varies as 1/L with L the size of the spacing between the monolayers in a supercell. This results from the long-range nature of the self-energy Σ=iGW and the similar 1/L behavior of the dielectric screening.

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Research Organization:: Case Western Reserve Univ., Cleveland, OH (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); US Air Force Office of Scientific Research (AFOSR)

Grant/Contract Number:: SC0008933; ER-46874-SC0008933

OSTI ID:: 1593458

Alternate ID(s):: OSTI ID: 1180585

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 91, Issue 12; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 40 works

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Title: Quasiparticle self-consistent $G W$ calculations of the electronic band structure of bulk and monolayer $V_{2} O_{5}$