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O: Fachverband Oberflächenphysik

O 2: Focussed session: Frontiers of electronic structure theory: Strong correlations from first principles I (jointly with TT)

O 2.6: Topical Talk

Montag, 26. März 2012, 12:00–12:30, HE 101

Actual theoretical trends in angle resolved photoemission: correlation, disorder and temperature effects — •Ján Minár — Universität München, Department Chemie, Butenandtstr. 5-13, D-81377 München, Germany

The fully self-consistent combination of local spin-density approximation (LSDA) and dynamical mean field theory (DMFT) provide a powerful tool to treat correlations beyond plain LSDA. The KKR or multiple scattering approach implemented on this basis allows among others to deal with alloy and surface systems as well as to study various spectroscopic properties on equal footing [1]. The latter feature is of particular interest because a direct comparison with experimental data reveal the impact of correlation effects unambiguously as matrix element, surface and temperature effects are included [2]. Here, we present a generalisation of the state of the art description of the photoemission process, the so-called one-step-model of photoemission that describes the photoemission process in a coherent way. To illustrate the applicability of this formalism several examples of ARPES calculations from simple transition metals (Fe, Co), transition metal oxides (NiO, VO₂) as well as from complex disordered alloys (Ni_xPd_1−x, GaMnAs, SrTiO₃/La_xSr_1−xMnO₃) will be presented [3].

[1] J. Minár, J. Phys.: Cond. Mat. (Topical Review) 23, 253201 (2011).

[2] H. Ebert,D. Ködderitzsch and J. Minár, Rep. Prog. Phys. 74, 096501 (2011).

[3] A. Gray et al., J. Minar et al., Nature materials 10, 759 (2011); J. S. Barriga et al., Phys. Rev. B 82, 104414 (2010)