Berlin 2012 – wissenschaftliches Programm

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MA: Fachverband Magnetismus

MA 27: Half-metals and Oxides (jointly with TT)

MA 27.5: Vortrag

Mittwoch, 28. März 2012, 10:30–10:45, EB 202

Fundamental ab-initio studies of SrRuO3, SrTcO3 and Sr3Ru2O7 including the observation of [001] surface properties concerning Sr3Ru2O7 — •Marcel Hieckel1,2, Cesare Franchini3, Jiangang He3, Florian Mittendorfer1, Josef Redinger1, and Raimund Podloucky21Institute of Applied Physics, Vienna University of Technology — 2Institute for Physical Chemistry, Univ. Vienna — 3Department for Computational Materials Physics, Univ. Vienna

Oxide perovskite materials attracted enormous attention because of a variety of intriguing physical properties. In this context, we present results of density functional theory (DFT) calculations for the bulk materials SrRuO3, SrTcO3 and Sr3Ru2O7 and the [001] surface of Sr3Ru2O7. For the exchange-correlation functional the generalized gradient approximation of Perdew-Burke-Ernzerhof [1] was used and further studies were made with post-DFT concepts such as hybrid functional [2] and GW approaches [3]. Structural, electronic and magnetic properties were investigated for all the systems. Furthermore, simulations of scanning tunneling microscopy experiments [4] were performed for the clean as well as the CO-covered Sr3Ru2O7 [001] surface.

Work supported by the Austrian FWF, project Nr. F4511-N16.

[1] J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1966). [2] A. V. Krukau et al., J. Chem. Phys. 125, 224106 (2006). [3] L. Hedin, Phys. Rev. 139, A796 (1965). [4] J. Tersoff and D. R. Hamann, Phys. Rev. B 31, 805 (1985).

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