Antiferromagnetic Exchange Interactions from Hybrid Density Functional Theory
نویسندگان
چکیده
منابع مشابه
Antiferromagnetic Exchange Interactions from Hybrid Density Functional Theory
A hybrid theory which combines the full nonlocal “exact” exchange interaction with the local spindensity approximation of density-functional theory is shown to lead to marked improvement in the description of antiferromagnetically coupled systems. Semiquantitative agreement with experiment is found for the magnitude of the coupling constant in La2CuO4, KNiF3, and K2NiF4. The magnitude of the un...
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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 1997
ISSN: 0031-9007,1079-7114
DOI: 10.1103/physrevlett.79.1539