2011/06/18 by Alexander A. Tsirlin, Tsirlin, Alexander A., Klaus Koepernik +4
Chemistry · Engineering · Materials Science · Physics and Astronomy · #FOS: Physical sciences #Inorganic Chemistry and Materials #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #Metal and Thin Film Mechanics #Strongly Correlated Electrons (cond-mat.str-el) #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.48550/arxiv.1106.3665
4 pages + supplementary information
arxiv created 2011/06/18 · openalex publication_date 2011/06/18 · arxiv updated 2011/06/21 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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 d3z2-r2 (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.