Magnetism of Chromia from First-Principles Calculations
نویسندگان
چکیده
منابع مشابه
Ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations
Conventional density functional theory DFT fails for materials with strongly correlated electrons, such as late transition metal oxides. Large errors in the intra-atomic Coulomb and exchange interactions are the source of this failure. The DFT+U method has provided a means, through empirical parameters, to correct these errors. Here, we present a systematic ab initio approach in evaluating the ...
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