title: Quasiparticle band structure of vanadium dioxide.
abstract: Vanadium dioxide is insulating below 340 K in experiments, whereas the band structure calculated in the local density approximation (LDA) is gapless. We study the self-energy effects using the ab initio GW method. We found that the self-energy depends strongly on the energy, and proper treatment of the dynamical effect is essential for getting precise quasiparticle energies. Off-diagonal matrix elements in the Kohn-Sham basis are also important for disentangling bands. Inclusion of the two effects opens up a direct gap. Our results also suggest that one-shot GW on top of LDA is not enough, and the impact of self-consistency is significant.
authors.affiliation: Graduate School of Advanced Integration Science, Chiba University, Chiba 263-8522, Japan. Japan Science and Technology Agency, CREST, Japan.
authors.forename: R
authors.initials: R
authors.lastname: Sakuma
authors.forename: T
authors.initials: T
authors.lastname: Miyake
authors.forename: F
authors.initials: F
authors.lastname: Aryasetiawan