Limitations of the hybrid functional approach to electronic structure of transition metal oxides

Coulter, J. E. and Manousakis, E. and Gali, Ádám (2013) Limitations of the hybrid functional approach to electronic structure of transition metal oxides. PHYSICAL REVIEW B, 88 (4). ISSN 2469-9950

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Abstract

During the last decade, ab initio methods to calculate electronic structure of materials based on hybrid functionals are increasingly becoming widely popular. In this Letter, we show that, in the case of small gap transition metal oxides, such as VO2, with rather subtle physics in the vicinity of the Fermi-surface, such hybrid functional schemes without the inclusion of “expensive” fully self-consistent GW corrections fail to yield this physics and incorrectly describe the features of the wave function of states near the Fermi-surface. While a fully self-consistent GW on top of hybrid functional approach does correct these wave functions as expected, and is found to be in general agreement with the results of a fully self-consistent GW approach based on semilocal functionals, it is much more computationally demanding as compared to the latter approach for the benefit of essentially the same results.

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