Tight-binding modelling of ferromagnetic metals and alloys

M Sansa (1) , A Dhouib (2) , F. Ribeiro (3) , B. Legrand (4) , G. Tréglia (5) , C. Goyhenex (6)

1 University of Tunis El Manar
2 University of Dammam - Imam Abdulrahman Bin Faisal University
3 IRSN - Institut de Radioprotection et de Sûreté Nucléaire
4 CEA-DES (ex-DEN) - CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire)
5 CINaM - Centre Interdisciplinaire de Nanoscience de Marseille
6 IPCMS - Institut de Physique et Chimie des Matériaux de Strasbourg

Atomistic tight-binding based simulations are widely used to study transition metal alloys properties. However, they still require to be improved if one aims at modelling segregation and ordering phenomena in the case of magnetic materials, since they generally rely on local charge neutrality rules per site, valence orbital and element, but not per spin! We propose here a strategy to overcome this difficulty, that we illustrate in two magnetic systems of particular interest: CoPt and FeNi alloys.

Mots clés: cobalt; nickel; iron; magnetism; tight-binding; transition metal alloys; Indeed; they * Keywords : Cobalt; Iron; Nickel; Tight-Binding; Magnetism; Transition metal alloys

Domaines: Physique [physics]; Matière Condensée [cond-mat]

M Sansa, A Dhouib, F. Ribeiro, B. Legrand, G. Tréglia, et al.. Tight-binding modelling of ferromagnetic metals and alloys. Modelling and Simulation in Materials Science and Engineering, 2017, 25 (8), ⟨10.1088/1361-651X/aa8fa8⟩. ⟨hal-01720305⟩