期刊
PHYSICAL REVIEW LETTERS
卷 105, 期 3, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.105.036401
关键词
-
资金
- Fonds France Canada pour la Recherche
- NSERC
We present a theoretical investigation of the orbital ordering occurring in Sr3Cr2O8 based on density functional theory calculations. We demonstrate that the strong electron correlation arising within the Cr-3d shell can clearly explain both the phase transition leading to the stabilization of its monoclinic C2/c space-group symmetry and its spin-singlet magnetic ground state. The relevance of the electronic structure determined theoretically is further established by comparison to high-resolution electron energy loss spectroscopy measurements.
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