Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2011-06-18
Physics
Condensed Matter
Strongly Correlated Electrons
4 pages + supplementary information
Scientific paper
Based on density functional calculations, we report on the orbital order and microscopic magnetic model of FeNCN, a prototype compound for orbital-only models. Despite having a similar energy scale, the spin and orbital degrees of freedom in FeNCN are only weakly coupled. The ground-state configuration features the doubly occupied d_{3z^2-r^2} (a1g) orbital and four singly-occupied d orbitals resulting in the spin S=2 on the Fe+2 atoms, whereas alternative (Eg') configurations are about 75 meV/f.u. higher in energy. Calculated exchange couplings and band gap are in good agreement with the available experimental data. Experimental effects arising from possible orbital excitations are discussed.
Koepernik Klaus
Rosner Helge
Tsirlin Alexander A.
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