Physics
Scientific paper
Mar 1996
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1996aps..mar.q2611p&link_type=abstract
American Physical Society, Annual March Meeting, March 17-22, 1996, abstract #Q26.11
Physics
Scientific paper
We use a Green's function technique and consider the semiconductors mercury cadmium telluride (MCT), mercury zinc telluride (MZT) and mercury zinc selenide (MZS). The formation energy is calculated from the difference between the total energy with an impurity cluster and the total energy for the perfect crystal. Substitutional (including antisite), interstitial (self and foreign), and vacancy deep defects are considered. Relaxation effects are calculated (with molecular dynamics) and their energy shift can be greater for the interstitial case than the substitutional one. The charged state energy shift (as computed by a modified Haldane-Anderson model) can be twice that of relaxation. By use of a pseudopotential, we generalize the ideal vacancy model so as to be able to consider relaxation. Calculations for different charged states for the vacancies showed little effect on the formation energy. Chemical trends are accurately predicted and defect formation energies are more accurately estimated than the absolute energy level position. Supported by NASA Grant NAG8-1094.
Li Weigang
Patterson James D.
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