Ab initio study of antiferromagnetic rutile-type FeF2

G. Valerio, M. Catti, R. Dovesi, and R. Orlando
Phys. Rev. B 52, 2422 – Published 15 July 1995
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Abstract

The periodic unrestricted Hartree-Fock method has been used to calculate the ground-state spin-polarized wave function and total energy of tetragonal FeF2. Contracted Gaussian-type functions represent the atomic orbitals of Fe and F atoms. The nature of the antiferromagnetic insulator, with a d-d type band gap, is reproduced correctly by the calculations. On the basis of the density of electron states, Mulliken population data, and charge- and spin-density maps, the dxy2/dxz1dyz1 splitting of t2g4 states is proved for the Fe2+ ion, consistent with the Jahn-Teller distortion of the FeF6 octahedron. A limited charge back transfer from F to Fe2+ is observed, with zFe=+1.84‖e‖. The equilibrium structural configuration and its evolution with pressure up to 12 GPa have been calculated, including internal relaxation. The athermal equation of state, structural, and elastic parameters show a good agreement with experimental data.

  • Received 17 March 1995

DOI:https://doi.org/10.1103/PhysRevB.52.2422

©1995 American Physical Society

Authors & Affiliations

G. Valerio and M. Catti

  • Dipartimento di Chimica Fisica ed Elettrochimica, Università di Milano, via Golgi 19, 20133 Milano, Italy

R. Dovesi and R. Orlando

  • Dipartimento di Chimica Inorganica, Fisica e dei Materiali, Università di Torino, via Giuria 5, 10125 Torino, Italy

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Vol. 52, Iss. 4 — 15 July 1995

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