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 and 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. and Brehm, M. (eds.) : High Performance Computing in Science and Engineering, Garch/Munich 2007. pp. 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.

• Item Type: Book Section
• Faculties: Geosciences > Department of Earth and Environmental Sciences > Crystallography and Materials Science
• Subjects: 500 Science > 530 Physics; 500 Science > 540 Chemistry; 500 Science > 550 Earth sciences and geology
• Language: English