Pentcheva, Rossitza; Mulakaluri, Narasimham; Moritz, Wolfgang; Pickett, Warren E.; Kleinhenz, Hans-Georg; Scheffler, Matthias (2009): Compensation Mechanisms and Functionality of Transition Metal Oxide Surfaces and Interfaces: A Density Functional Theory Study. In: Wagner, S.; Steinmetz, M.; Bode, A.; Brehm, M. (Hrsg.): High Performance Computing in Science and Engineering, Garch/Munich 2007. S. 709-717
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The valence discontinuity at transition metal oxide surfaces andinterfaces can lead to properties and functionality that are notobserved in the respective bulk phases. In this contribution we giveinsight from density functional theory calculations on the emergence ofconductivity and magnetism at the interfaces between (nonmagnetic orantiferromagnetic) insulators like LaTiO(3) and SrTiO(3) as well asLaAlO(3) and SrTiO(3), and investigate systematically the influence ofwater adsorption on the surface properties of Fe(3)O(4). Additionally wepresent benchmarks for the performance of the full-potential linearizedaugmented plane wave method as implemented in the WIEN2k-code on HLRBIand HLRBII.