Self-consistent site-dependent DFT+U study of stoichiometric and defective SrMnO3

Ulrich Aschauer, Chiara Ricca, Iurii Timrov, Matteo Cococcioni & Nicola Marzari
We propose a self-consistent site-dependent Hubbard U approach for density functional theory (DFT)+U calculations of defects in complex transition metal oxides, using Hubbard parameters computed via linear response theory. The formation of a defect locally perturbs the chemical environment of Hubbard sites in its vicinity, resulting in different Hubbard U parameters for different sites. Using oxygen vacancies in SrMnO3 as a model system, we investigate the dependence of U on the chemical environment and study...
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