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Theoretical Engineering of Oxide Surfaces and Interfaces

Project OXSIM
Research Area Physics of oxide surfaces and interfaces
Principal Investigator(s) Prof. Dr. Thilo Kopp
Institution(s)
  • Institute of Physics, University of Augsburg, Germany
  • Institute for Consensed Matter Physics, Ukraine

Abstract

Oxide surfaces and interfaces are of great technological importance in novel electronic devices based on ultrathin oxide films and superlattices. The key properties of these devices are closely connected to the unusual electronic states which arise due to different types of electronic reconstruction at interfaces between physically dissimilar oxide compounds. The main goal of the project is to advance extensive studies of interfacial phenomena in several technologically promising classes of superlattices. The electronic structure calculations will be based on the density functional theory within LDA(GGA) and LDA+U implementations with the use and further extensions of the full-potential WIEN2K-code. The large-scale numerical calculations require parallel execution for single runs and workflow process where the final results will be obtained from the multiple-run-stages. These final scientific results will require demanding supercomputer simulations: realistic mechanisms of interfacial electronic and ionic reconstruction, superlattice and surface geometric relaxation and optimisation. With the exceptional computational resources provided by DEISA, we are confident to achieve a good performance in the current project and to contribute to the rapidly developing field of oxide electronics.

 

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