Self-consistent site-dependent DFT+$U$ study of stoichiometric and defective SrMnO${}_3$

Chiara Ricca, Iurii Timrov, Matteo Cococcioni +2

We propose a self-consistent site-dependent Hubbard $U$ approach for DFT+$U$ calculations of defects in complex transition-metal oxides, using Hubbard parameters computed via linea…