期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 40, 期 11, 页码 1190-1197出版社
WILEY
DOI: 10.1002/jcc.25777
关键词
metal trifluorides; Jahn-Teller distortions; antiferromagnetism; strongly correlated materials; density functional theory
资金
- German Research Foundation (DFG) [GRK 1582, SFB 1349]
- Network of High Performance Computers in Northern Germany (HLRN) [bec00154]
We employ density functional theory with Hubbard U correction or hybrid functionals to study the series of magnetic 3d metal trifluorides MF3 (M = Ti-Ni). Experimental lattice parameters are reproduced with an error margin of 0.5%-4.3%. Cooperative Jahn-Teller distortions are reproduced for MnF3, but also found in TiF3 and CoF3 at smaller levels compared to MnF3. Trends in electronic structure with respect to positions of the d bands are linked to the magnetic properties where M = Ti-Cr are weak magnetic Mott-Hubbard insulators, M = Fe-Ni are strong magnetic charge-transfer insulators and MnF3 falls in between. Our work contributes to the characterization of the relatively unknown NiF3, since FeF3 and CoF3 have similar electronic and magnetic properties. However, NiF3 does not show a Jahn-Teller distortion as present in CoF3. (C) 2019 Wiley Periodicals, Inc.
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