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• W2912010112 startingPage "1190" @default.
• W2912010112 abstract "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 . © 2019 Wiley Periodicals, Inc." @default.
• W2912010112 created "2019-02-21" @default.
• W2912010112 creator A5007475810 @default.
• W2912010112 creator A5012553825 @default.
• W2912010112 date "2019-01-29" @default.
• W2912010112 modified "2023-10-10" @default.
• W2912010112 title "Density Functional Theory Calculations of Structural, Electronic, and Magnetic Properties of the 3d Metal Trifluorides MF₃ (M = Ti-Ni) in the Solid State" @default.
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• W2912010112 doi "https://doi.org/10.1002/jcc.25777" @default.
• W2912010112 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30697774" @default.
• W2912010112 hasPublicationYear "2019" @default.
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