A systematic study of the local minima in L(S)DA+U

24 Oct 2018 Keshavarz Samara Thunström Patrik

We have performed a systematic study of the emergence of meta-stable states in density functional theory plus Hubbard U (DFT+U ) simulations of NiO, CoO, FeO. Particular attention is given to the spin-polarization of the exchange-correlation functional and the double counting term, and the role of the spin-orbit coupling... (read more)

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  • MATERIALS SCIENCE