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HL: Fachverband Halbleiterphysik
HL 35: Poster I
HL 35.41: Poster
Dienstag, 8. März 2016, 15:00–19:00, Poster A
Large-scale defect calculations using atomic effective potentials and LATEPP — •Elisabeth Dietze1, Jerome Jackson1, and Gabriel Bester1, 2 — 1Institute for Physical Chemistry, University of Hamburg, Germany — 2The Hamburg Centre for Ultrafast Imaging, Luruper Chaussee 149, 22761 Hamburg, Germany
We present an electronic structure method which overcomes usual supercell size restrictions for the calculation of point defects in IV-IV and III-V semiconductors. For this we have developed a method to parametrize ab initio the changes in the total Kohn-Sham potential induced by the defect, giving a defect AEP [1, 2] that can be employed in very large supercell calculations.
As an example we present the properties of substitutional Mn defects in Si and GaAs showing that our description reproduces well the results of density functional calculations with the general gradient approximation for system sizes where this is possible, and discuss the energy eigenvalues of the states for very large supercells. The calculations show defect states in the range from shallow to intermediate binding energies, which our method is able to treat in a general way.
[1] J. R. Cardenas and G. Bester, Physical Review B 86, 115332 (2012).
[2] F. Zirkelbach P.-Y. Prodhomme, Peng Han, R. Cherian, and G. Bester, Physical Review B 91, 075119 (2015).