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

Matteo Cococcioni; Vivaldo Leiria Campo Jr

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

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arxiv 0907.5272 v2 pith:MRMC6K56 submitted 2009-07-30 cond-mat.str-el

Vivaldo Leiria Campo Jr , Matteo Cococcioni This is my paper · ORCID

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keywords extendedelectronicinter-siteinteractionsmethodmotton-sitesystems

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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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The Interplay Between Electron Localization, Magnetic Order, and Jahn-Teller Distortion that Dictates LiMnO$_2$ Phase Stability
cond-mat.mtrl-sci 2024-12 conditional novelty 7.0 of 10

Self-consistent Hubbard parameters or hybrid functionals are needed to predict the correct ground state of LiMnO2; standard DFT+U fails, and the failure is traced to Jahn-Teller ordering and electron localization.

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