Large-scale calculations of the properties of electronic materials

project description

We study the atomic structure and the energy spectrum of complex electronic materials (such as silicides, SiC-polytypes and quantum dots in silicium) with ab-initio computer simulations on a large scale. In doing so programs with Full-Potential attempt and with Pseudo-Potential attempt complement one another. We develop a qualitative valence force model to interpret the results and to characterise the chemical binding in silicides (PtSi and IrSi). These models shall establish a connection between the mechanical properties (elastic constants) and the electronic structure and bond of silicides. Furthermore we specify diverse defects and doping atom-defect-complexes, which are responsible for compensation and diffusion of doping atoms. We also analyse the radiating recombination of charge carriers in Si-quantum dots theoretically. The essential point is to consider the excitonic effects and to accurately describe the single particle excitation spectrum. The dependance of luminescence specta on the quantum dot size shall also be subject to study.

project data
project managementProf. Dr. Oleg Pankratov
participantsJohn Klepeis
keywordscomplex electronic materials, computer simulations, valence force model, silicides, quantum dots
duration2001-06-01 - 2003-06-01
sponsorsBavaria California Technology Center
contributing institutionsLawrence Livermore National Laboratory (University of California), California USA
contactphone +49 9131 8528824
fax +49 9131 8528833

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