Quasiparticle self-consistent G W calculations of the electronic band structure of bulk and monolayer V 2 O 5
Quasiparticle self-consistent (QS) GW calculations are performed for bulk and monolayer V 2 O 5 . 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 V 2 O 5 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.