An efficient magnetic tight-binding method for transition metals and alloys

Cyrille Barreteau; Daniel Spanjaard; Marie-Catherine Desjonquères

doi:10.1016/j.crhy.2015.12.014

Condensed matter physics in the 21st century: The legacy of Jacques Friedel

An efficient magnetic tight-binding method for transition metals and alloys
[Un modèle de liaisons fortes magnétique pour les métaux de transition et leurs alliages]

Cyrille Barreteau ^1,² ; Daniel Spanjaard ³ ; Marie-Catherine Desjonquères ¹

¹ SPEC, CEA, CNRS, Université Paris-Saclay, CEA Saclay, 91191 Gif-sur-Yvette, France
² DTU NANOTECH, Technical University of Denmark, Ørsteds Plads 344, DK-2800 Kgs. Lyngby, Denmark
³ Laboratoire de physique des solides, Université Paris-Sud, bâtiment 510, 91405 Orsay cedex, France

Comptes Rendus. Physique, Volume 17 (2016) no. 3-4, pp. 406-429.

Résumé
Abstract

Nous présentons un modèle de liaisons fortes paramétré et auto-cohérent utilisant une base d'orbitales atomiques s, p, et d pour décrire les électrons de valence des métaux de transition. Les paramètres du modèle sont déterminés à partir d'un ajustement non linéaire sur des résultats de calculs ab initio d'éléments purs en volume. Notre procédure ne nécessite aucun paramètre ni ajustement supplémentaire pour l'étendre aux systèmes avec plusieurs atomes de natures chimiques différentes. Nous avons généralisé notre modèle aux matériaux présentant une polarisation de spin et orbitale à l'aide de termes de Stoner et de couplage spin–orbite. Nous traitons aussi bien le magnétisme colinéaire que non colinéaire ainsi que les spirales de spin. Enfin nous montrons comment prendre en compte l'interaction électron–électron intra-atomique dans l'approximation de Hartree–Fock. Cela introduit une dépendance orbitale des interactions qui peut s'avérer importante dans les systèmes de basse dimensionalité et pour décrire correctement l'anisotropie magnéto-cristalline et la polarisation orbitale. Nous illustrons notre propos à l'aide de plusieurs exemples.

An efficient parameterized self-consistent tight-binding model for transition metals using s, p and d valence atomic orbitals as a basis set is presented. The parameters of our tight-binding model for pure elements are determined from a fit to bulk ab-initio calculations. A very simple procedure that does not necessitate any further fitting is proposed to deal with systems made of several chemical elements. This model is extended to spin (and orbital) polarized materials by adding Stoner-like and spin–orbit interactions. Collinear and non-collinear magnetism as well as spin-spirals are considered. Finally the electron–electron intra-atomic interactions are taken into account in the Hartree–Fock approximation. This leads to an orbital dependence of these interactions, which is of a great importance for low-dimensional systems and for a quantitative description of orbital polarization and magneto-crystalline anisotropy. Several examples are discussed.

Publié le : 2015-12-21

DOI : 10.1016/j.crhy.2015.12.014

Keywords: Tight-binding, Magnetism, Stoner Model, Spin–orbit coupling, Magneto-crystalline anisotropy, Hartree–Fock
Mot clés : Liaisons fortes, Magnétisme, Modèle de Stoner, Couplage spin–orbite, Anisotropie magnéto-cristalline, Hartree–Fock

Affiliations des auteurs :

Cyrille Barreteau ^{1, 2} ; Daniel Spanjaard ³ ; Marie-Catherine Desjonquères ¹

¹ SPEC, CEA, CNRS, Université Paris-Saclay, CEA Saclay, 91191 Gif-sur-Yvette, France
² DTU NANOTECH, Technical University of Denmark, Ørsteds Plads 344, DK-2800 Kgs. Lyngby, Denmark
³ Laboratoire de physique des solides, Université Paris-Sud, bâtiment 510, 91405 Orsay cedex, France

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Cyrille Barreteau; Daniel Spanjaard; Marie-Catherine Desjonquères. An efficient magnetic tight-binding method for transition metals and alloys. Comptes Rendus. Physique, Volume 17 (2016) no. 3-4, pp. 406-429. doi : 10.1016/j.crhy.2015.12.014. https://comptes-rendus.academie-sciences.fr/physique/articles/10.1016/j.crhy.2015.12.014/

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