Magnetic Interactions in Transition-Metal Oxides
نویسندگان
چکیده
منابع مشابه
Improved electronic structure and magnetic exchange interactions in transition metal oxides.
We discuss the application of the Agapito Curtarolo and Buongiorno Nardelli (ACBN0) pseudo-hybrid Hubbard density functional to several transition metal oxides. For simple binary metal oxides, ACBN0 is found to be a fast, reasonably accurate and parameter-free alternative to traditional DFT + U and hybrid exact exchange methods. In ACBN0, the Hubbard energy of DFT + U is calculated via the ...
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ژورنال
عنوان ژورنال: ChemInform
سال: 2003
ISSN: 0931-7597,1522-2667
DOI: 10.1002/chin.200343202