Exchange Coupling in Eu Monochalcogenides from First Principles
作者： Jan Kunes , Wei Ku , Warren E. Pickett
DOI: 10.1143/JPSJ.74.1408
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摘要: Using a density functional method with explicit account for strong Coulomb repulsion within the 4 f shell, we calculate effective exchange parameters and corresponding ordering temperatures of (ferro)magnetic insulating Eu monochalcogenides (EuX; X = O, S, Se, Te) at ambient elevated pressure conditions. Our results provide quantitative many-fold increase Curie applied reproduce well decrease ferromagnetic coupling across EuO–EuTe series. The first J 1 second 2 neighbor are found to follow different dependencies. Finally, our calculations show explicitly that mixing orbitals ligand states is necessary take place any pressure.
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