Dresden 2017 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 20: Poster Session: Correlated Electrons 2

TT 20.2: Poster

Montag, 20. März 2017, 15:00–19:00, P2-OG1

LDA+DMFT approach to core-level X-ray spectroscopy for transition metal compound — •Atsushi Hariki¹, Takayuki Uozumi², and Jan Kuneš¹ — ¹Institute of Solid State Physics, TU Wien, 1040 Vienna, Austria — ²Department of Mathematical Sciences, Graduate School of Engineering, Osaka Prefecture University, Sakai, Osaka 599-8531, Japan

We perform systematic theoretical analysis of 2p core-level X-ray photoemission spectroscopy (XPS) of transition-metal compounds by means of the LDA+DMFT-based theoretical framework, which was recently developed [1,2]. In recent high-resolution and bulk-sensitive experiments, fine spectral features have become observed in the main-line (ML) structure of the 2p XPS. An account for these spectral features is essentially beyond the capability of theoretical models, such as the cluster model, conventionally employed in the analysis of 2p XPS. We reproduce the ML features by the new framework and show that these fine spectral features provide rich information on valence states including spin and orbital orderings.

[1] A. Hariki et al., J. Phys. Soc. Jpn. 82, 043710 (2013).

[2] A. Hariki et al., Eur. Phys. Lett. 114, 27003 (2016).