Berlin 2018 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 67: Methods in Computational Materials Modelling (methodological aspects, numerics)

MM 67.2: Vortrag

Donnerstag, 15. März 2018, 17:45–18:00, TC 006

Treatments of disorder within electronic structure calculations — •Alberto Marmodoro and Hubert Ebert — Dept. Chemie, LMU, München

The coherent potential approximation (CPA) has proved to be a powerful tool to account for disorder in solid state systems. Among reasons for its success one can enumerate the ability to describe both diagonal [1] and off-diagonal [2] breakdown of long range order (LRO); suitability to account for an arbitrary concentration of defects, not constrained to the diluted limit; flexibility of the underlying alloy analogy model to also set up a first principles description of finite temperature effects in the magnetic [3] and positional [4] degrees of freedom. Additional aspects coming over the years under scrutiny have concerned the single-site nature of the theory, to also incorporate short-range order (SRO) effects [5]; and its effective medium construction in terms of a self-consistent arithmetic average procedure, as opposed to other statistics mainly proposed in the study of localization problems [6-7]. We look into this line of developments through examples spanning from model hamiltonians to multiple scattering adaptations.

(1) P. Soven, Phys.Rev. 156, 809, (1967) (2) G. Bouzerar et al. Phys.Rev.B 66,1, (2002)

(3) J. Staunton et al., JMMM, 45, 15-22, (1984); (4) H. Ebert et al., Phys.Rev.B 91, 165132, (2015)

(5) D. Rowlands et al., Phys.Rev.B, 67, 115109, (2003)

(6) V.Dobrosavljevic et al., Phys.Rev.Let. 78, 3943, (1997); (7) H.Terletska et al., Phys.Rev.B 95, 134204, (2017)