Electronic structure and magnetic properties of KXF3(X= Fe, Co, Mn, V) from ab initio calculations.

  • M. Ibrir Laboratory of Physics of Materials and its Applications Department of Physics University Med BOUDIAF Msila B. P. 166, 28000 MSila, Algeria.
  • S. Lakel Laboratory of Metallic and Semiconducting Materials Department of Physics University of Biskra B.P. 145, RP 07000 Biskra, Algeria.
  • Saadi Berri Laboratory for Developing New Materials and their Characterizations, Department of Physics University of Setif, Algeria.

Résumé

In this work we have performed first-principle calculations of the structural, electronic and
magnetic properties of KFeF3, KCoF3, KMnF3, KVF3, using full-potential linearized augmented plane-
wave (FP-LAPW) scheme within GGA. Features such as the lattice constant, bulk modulus and its
pressure derivative are reported. Also, we have presented our results of the band structure and the
density of states. The magnetic moments of KFeF3, KCoF3, KMnF3, KVF3 compounds are in most
came from the exchange-splitting of X-3d orbital.

Keywords: Magnetic materials; Ab initio calculations; Electronic structure

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Revue science des matériaux, Laboratoire LARHYSS N°05, Juin 2015 pp.07-16
M. Ibrir1, S. Lakel2 and Saadi Berri3


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Publiée
2015-06-23
Comment citer
IBRIR, M.; LAKEL, S.; BERRI, Saadi. Electronic structure and magnetic properties of KXF3(X= Fe, Co, Mn, V) from ab initio calculations.. Science des matériaux (Laboratoire LARHYSS), [S.l.], v. 5, juin 2015. ISSN 2352-9954. Disponible à l'adresse : >https://revues.univ-biskra.dz/index.php/sdm/article/view/1316>. Date de consultation : 23 nov. 2024