Compensation Mechanisms and Functionality of Transition Metal Oxide Surfaces and Interfaces: A Density Functional Theory Study

Pentcheva, Rossitza; Mulakaluri, Narasimham; Moritz, Wolfgang; Pickett, Warren E.; Kleinhenz, Hans-Georg und 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. und Brehm, M. (Hrsg.): High Performance Computing in Science and Engineering, Garch/Munich 2007. S. 709-717

Abstract

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.

• Dokumententyp: Buchbeitrag
• Fakultät: Geowissenschaften > Department für Geo- und Umweltwissenschaften > Kristallographie und Materialwissenschaft
• Themengebiete: 500 Naturwissenschaften und Mathematik > 530 Physik ; 500 Naturwissenschaften und Mathematik > 540 Chemie ; 500 Naturwissenschaften und Mathematik > 550 Geowissenschaften, Geologie
• Sprache: Englisch