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

Rossitza Pentcheva (), Narasimham Mulakaluri, Wolfgang Moritz, Warren E. Pickett (), Hans-Georg Kleinhenz () and Matthias Scheffler ()
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Rossitza Pentcheva: University of Munich, Department of Earth and Environmental Sciences, Section Crystallography
Narasimham Mulakaluri: University of Munich, Department of Earth and Environmental Sciences, Section Crystallography
Wolfgang Moritz: University of Munich, Department of Earth and Environmental Sciences, Section Crystallography
Warren E. Pickett: University of California at Davis, Department of Physics
Hans-Georg Kleinhenz: Leibniz-Rechenzentrum
Matthias Scheffler: Fritz-Haber-Institut der Max-Planck-Gesellschaft

A chapter in High Performance Computing in Science and Engineering, Garching/Munich 2007, 2009, pp 709-717 from Springer

Abstract: Abstract The valence discontinuity at transition metal oxide surfaces and interfaces can lead to properties and functionality that are not observed in the respective bulk phases. In this contribution we give insight from density functional theory calculations on the emergence of conductivity and magnetism at the interfaces between (nonmagnetic or antiferromagnetic) insulators like LaTiO3 and SrTiO3 as well as LaAlO3 and SrTiO3, and investigate systematically the influence of water adsorption on the surface properties of Fe3O4. Additionally we present benchmarks for the performance of the full-potential linearized augmented plane wave method as implemented in the $\mathsf{WIEN2k}$ -code on HLRBI and HLRBII.

Date: 2009
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DOI: 10.1007/978-3-540-69182-2_54

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