Please use this identifier to cite or link to this item: http://hdl.handle.net/2445/10853
Title: Ab initio study of MF2 (M=Mn, Fe, Co, Ni) rutile-type compounds using the periodic unrestricted Hartree-Fock approach
Author: Moreira, Ibério de Pinho Ribeiro
Dovesi, R.
Roetti, C.
Saunders, Víctor R.
Orlando, Roberto
Keywords: Estructura electrònica
Propietats magnètiques
Teoria de l'aproximació
Materials magnètics
Electronic structure
Magnetic properties
Approximation theory
Magnetic materials
Issue Date: 2000
Publisher: The American Physical Society
Abstract: The ab initio periodic unrestricted Hartree-Fock method has been applied in the investigation of the ground-state structural, electronic, and magnetic properties of the rutile-type compounds MF2 (M=Mn, Fe, Co, and Ni). All electron Gaussian basis sets have been used. The systems turn out to be large band-gap antiferromagnetic insulators; the optimized geometrical parameters are in good agreement with experiment. The calculated most stable electronic state shows an antiferromagnetic order in agreement with that resulting from neutron scattering experiments. The magnetic coupling constants between nearest-neighbor magnetic ions along the [001], [111], and [100] (or [010]) directions have been calculated using several supercells. The resulting ab initio magnetic coupling constants are reasonably satisfactory when compared with available experimental data. The importance of the Jahn-Teller effect in FeF2 and CoF2 is also discussed.
Note: Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.62.7816
It is part of: Physical Review B, 2000, vol. 62, núm. 12, p. 7816-7823
URI: http://hdl.handle.net/2445/10853
ISSN: 0163-1829
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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