Getting the Manifold Right: The Crucial Role of Orbital Resolution in DFT+U for Mixed d-f Electron Compounds.

ABSTRACT: Accurately modeling compounds with partially filled d and f shells remains a hard challenge for density-functional theory, due to large self-interaction errors stemming from local or semilocal exchange-correlation functionals. Hubbard U corrections can mitigate such errors, but are often detrimental to the description of hybridized states, leading to spurious force contributions and wrong lattice structures. Here, we show that careful disentanglement of localized and delocalized states leads to accurate predictions of electronic states and structural distortions in ternary monouranates (AUO₄, where A represents Mn, Co, or Ni), for which standard U corrections generally fail. Crucial to achieving such accuracy is a minimization of the mismatch between the spatial ex

SUBMITTER: Warda K 

PROVIDER: S-EPMC12854705 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature