Quantum mechanical simulation of magnetic alloys: the correct tight-binding Hamiltonian

June 12 2013
Types d’événements
Séminaire SPCSI
Marc EA Coury
SPEC Bât 466 p.111 (1er ét.)
Configuration de la salle en séminaire ou réunion
30 places
Vidéo Projecteur
12/06/2013
from 11:00 to 13:00

invited by Cyrille BARRETEAU

Abstract :

A realistic model of steel under extreme conditions, such as occurs in a fusion reactor, must include a proper description of non-collinear magnetism. In the presented work we take a bottom up approach. We derive a multi-orbital Hubbard Hamiltonian, which is exact for single atoms, and find its mean field approximation, suitable for a tight binding model.

Theory and Simulation of Materials; Imperial College London