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MM: Fachverband Metall- und Materialphysik

MM 10: Computational Materials Modelling II - Theory/Numerics

MM 10.6: Vortrag

Montag, 31. März 2014, 13:00–13:15, IFW D

Self-energy electronic structure renormalization effects in first-principles calculations of solids — •Alberto Marmodoro¹, Arthur Ernst¹, Paolo Trevisanutto², and Leonid Sandratskii¹ — ¹Max-Planck-Institut für Mikrostrukturphysik, Halle — ²Istituto Italiano di Tecnologia, Lecce

We report on a first-principles KKR-DFT calculation scheme for the evaluation of finite relaxation time and general bands structure renormalization effects for electrons in a solid. These are expressed in terms of an ad-hoc self-energy term on top of a reference hamiltonian, to which higher order corrections may be added. The case of substitutional disorder represents a well-known possible mechanism that gives raise to such phenomenology, here further pursued in the particular direction of including low-lying excitations above the globally colinear magnetic ground state of a magnetic material.