Extended DFT+U+V method with on-site and inter-site electronic interactions

Details Extended DFT+U+V method with on-site and inter-site electronic interactions Extended DFT+U+V method with on-site and inter-site electronic interactions

2009-07-30

arxiv.org/abs/0907.5272v2

Physics

Condensed Matter

Strongly Correlated Electrons

Scientific paper

In this article we introduce a generalization of the popular DFT+U method based on the extended Hubbard model that includes on-site and inter-site electronic interactions. The novel corrective Hamiltonian is designed to study systems for which electrons are not completely localized on atomic states (according to the general scheme of Mott localization) and hybridization between orbitals from different sites plays an important role. The application of the extended functional to archetypal Mott - charge-transfer (NiO) and covalently bonded insulators (Si and GaAs) demonstrates its accuracy and versatility and the possibility to obtain a unifying and equally accurate description for a broad range of very diverse systems.

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