Pankrushina, Elizaveta A., Ushakov, Alexey, V, Abd-Elmeguid, Mohsen M. and Streltsov, Sergey, V (2022). Orbital-selective behavior in cubanite CuFe2S3. Phys. Rev. B, 105 (2). COLLEGE PK: AMER PHYSICAL SOC. ISSN 2469-9969

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Abstract

Using ab initio band structure calculations we show that mineral cubanite, CuFe2S3, demonstrates an orbital-selective behavior with some of the electrons occupying molecular orbitals of x(2) - y(2) symmetry and others localized at atomic orbitals. This is a rare situation for 3d transition metal compounds that explains the experimentally observed absence of charge disproportionation, anomalous Mossbauer data, and ferromagnetic ordering in between nearest-neighbor Fe ions.

Item Type: Journal Article
Creators:
CreatorsEmailORCIDORCID Put Code
Pankrushina, Elizaveta A.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Ushakov, Alexey, VUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Abd-Elmeguid, Mohsen M.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Streltsov, Sergey, VUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
URN: urn:nbn:de:hbz:38-677017
DOI: 10.1103/PhysRevB.105.024406
Journal or Publication Title: Phys. Rev. B
Volume: 105
Number: 2
Date: 2022
Publisher: AMER PHYSICAL SOC
Place of Publication: COLLEGE PK
ISSN: 2469-9969
Language: English
Faculty: Unspecified
Divisions: Unspecified
Subjects: no entry
Uncontrolled Keywords:
KeywordsLanguage
MAGNETIC-PROPERTIESMultiple languages
Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed MatterMultiple languages
URI: http://kups.ub.uni-koeln.de/id/eprint/67701

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