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

Cyrille Barreteau 1, 2, * Daniel Spanjaard 3, * Marie-Catherine Desjonquères 4 
* Corresponding author
2 GMT - Groupe Modélisation et Théorie
SPEC - UMR3680 - Service de physique de l'état condensé, IRAMIS - Institut Rayonnement Matière de Saclay
Abstract : An efficient parameterized self-consistent tight-binding model for transition metals usings, 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-initiocalculations. Avery 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.
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Submitted on : Thursday, October 20, 2016 - 11:12:00 AM
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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, 2016, 17 (3-4), pp.406 - 429. ⟨10.1016/j.crhy.2015.12.014⟩. ⟨cea-01384597⟩



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