Magnetic coupling constants for MnO as calculated using hybrid density functional theory
نویسندگان
چکیده
منابع مشابه
Magnetic coupling constants for MnO as calculated using hybrid density functional theory
The properties of MnO have been calculated using generalised gradient approximation (GGA-) and hybrid (h-) density functional theory (DFT), specifically variants of the popular PBE and PBESol exchange–correlation functionals. The GGA approaches are shown to be poor at reproducing experimental magnetic coupling constants and rhombohedral structural distortions, with the PBESol functional perform...
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Sergei Piskunov,1,2,* Eckhard Spohr,1 Timo Jacob,3 Eugene A. Kotomin,2,4 and Donald E. Ellis5 1Forschungszentrum Jülich, IEF-3, D-52425 Jülich, Germany 2Institute of Solid State Physics, University of Latvia, 8 Kengaraga Street, Riga LV-1063, Latvia 3Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany 4European Commission Institute for Transuranium Elements...
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ژورنال
عنوان ژورنال: Chemical Physics Letters
سال: 2017
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2017.10.027