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Book Chapter

Compensation mechanisms and functionality of transition metal oxide surfaces and Interfaces: A density functional theory study

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Scheffler,  Matthias
Theory, Fritz Haber Institute, Max Planck Society;

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Citation

Pentcheva, R., Mulakaluri, N., Moritz, W., Pickett, W. E., Kleinhenz, H.-G., & Scheffler, M. (2009). Compensation mechanisms and functionality of transition metal oxide surfaces and Interfaces: A density functional theory study. In S. Wagner, M. Steinmetz, A. Bode, & M. Brehm (Eds.), High Performance Computing in Science and Engineering (pp. 709-717). Berlin: Springer.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0010-FA73-3
Abstract
The valence discontinuity at transitionmetal 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 WIEN2k-code on HLRBI and HLRBII.