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Density Functional Theory Calculations of Structural, Electronic, and Magnetic Properties of the 3d Metal Trifluorides MF 3 (M = Ti‐Ni) in the Solid State
Author(s) -
Mattsson Stefan,
Paulus Beate
Publication year - 2019
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25777
Subject(s) - density functional theory , condensed matter physics , metal , hubbard model , lattice (music) , electronic structure , jahn–teller effect , materials science , chemistry , physics , computational chemistry , ion , superconductivity , quantum mechanics , acoustics , metallurgy
We employ density functional theory with Hubbard U correction or hybrid functionals to study the series of magnetic 3d metal trifluorides MF 3 (M = Ti‐Ni). Experimental lattice parameters are reproduced with an error margin of 0.5%–4.3%. Cooperative Jahn–Teller distortions are reproduced for MnF 3 , but also found in TiF 3 and CoF 3 at smaller levels compared to MnF 3 . 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 MnF 3 falls in between. Our work contributes to the characterization of the relatively unknown NiF 3 , since FeF 3 and CoF 3 have similar electronic and magnetic properties. However, NiF 3 does not show a Jahn–Teller distortion as present in CoF 3 . © 2019 Wiley Periodicals, Inc.