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J Phys Condens Matter. 2009 Feb 11;21(6):064226. doi: 10.1088/0953-8984/21/6/064226. Epub 2009 Jan 20.

Quasiparticle band structure of vanadium dioxide.

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Graduate School of Advanced Integration Science, Chiba University, Chiba 263-8522, Japan. Japan Science and Technology Agency, CREST, Japan.


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.

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