Density Functional Theory Calculations of Structural, Electronic, and Magnetic Properties of the 3d Metal Trifluorides MF3 (M = Ti-Ni) in the Solid State.

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 .