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

In: High Performance Computing in Science and Engineering, Garching/Munich 2007

Author

Listed:
  • 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)

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.

Suggested Citation

  • Rossitza Pentcheva & Narasimham Mulakaluri & Wolfgang Moritz & Warren E. Pickett & Hans-Georg Kleinhenz & Matthias Scheffler, 2009. "Compensation Mechanisms and Functionality of Transition Metal Oxide Surfaces and Interfaces: A Density Functional Theory Study," Springer Books, in: Siegfried Wagner & Matthias Steinmetz & Arndt Bode & Matthias Brehm (ed.), High Performance Computing in Science and Engineering, Garching/Munich 2007, pages 709-717, Springer.
    • Handle: RePEc:spr:sprchp:978-3-540-69182-2_54
    DOI: 10.1007/978-3-540-69182-2_54
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