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20222026
most citedImportance of ligand on-site interactions for the description of Mott-insulators in DFT+DMFT

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cond-mat.str-el2026

Towards a unified first-principles-based description of VO using DFT+DMFT with bond-centered orbitals

Peter Mlkvik, Nicola A. Spaldin, Claude Ederer

We present a combined density-functional theory and dynamical mean-field theory (DFT+DMFT) study of the full structural phase space of rutile-based vanadium dioxide (VO), inclu…