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Building and Analyzing Indium defects in GaAs

The physics and chemistry of materials containing defects is of great interest in areas such as semiconductors, metal alloys and compounds, magnetic systems and optical materials.
Destabilizing or stabilizing crystalline bulk systems, surfaces and interfaces through additives is a common technique, for example recent research into complex hydrides aims to tune the kinetics of the adsorption/desorption changing the stoichiometry and composition of the base materials.

Using systematic model building in combination with first-principle calculations, the impact and behavior of defects in a host lattice can be investigated: Local relaxation effects can be analyzed, relative stabilities can be assessed through formation energies and changes of the electronic structure can be studied.

When building atomistic models of defect systems we need to consider the stoichiometry and the local order imposed on the model by introduction of a defect. The MEDEA substitutional builder provides a tool to automatically

  • build supercells with varying concentration of defects
  • systematically analyze the changes in symmetry due to the introduction of multiple defects
  • control the distance between defects to create dilute or clustered defect systems.
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