Symmetrized-basis LASTO calculations of defects in CdTe and ZnTe

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Yia-Chung Chang
Department of Physics and Materials Research Laboratory, University of Illinois at Urbana-Champaign, 1110 West Green Street, Urbana, Illinois 61801, USA

R. B. James and J. W. Davenport
Brookhaven National Lab, Upton, New York 11973-5000, USA

Received 7 May 2005; revised 4 November 2005; published 23 January 2006

Theelectronic structures of defects (vacancies and donor-vacancy pair) in CdTeand ZnTe are studied with a full-potential linearized augmented Slater-typeorbital (LASTO) code. A symmetrized basis is constructed, which improvesthe computation efficiency of the LASTO code by two ordersof magnitude when applied to large supercells with high pointsymmetry. Thus, we can model defects in CdTe via alarge supercell (up to 128 atoms) with only modest computationeffort. The lattice relaxation, the formation energy, and the energyposition of defect levels for various charged states are determined.The theoretical results are compared with available experimental data andprevious theoretical studies.

URL:	http://link.aps.org/doi/10.1103/PhysRevB.73.035211
DOI:	10.1103/PhysRevB.73.035211
PACS:	61.72.Vv; 71.55.Gs; 61.72.Ji 61.72.Vv Doping and impurity implantation in III–V and II–VI semiconductors 71.55.Gs Impurity and defect levels in II–VI semiconductors 61.72.Ji Point defects and defect clusters including vacancies, interstitials, color centers, etc. YEAR: 2006
KEYWORDS:	cadmium compounds, zinc compounds, vacancies (crystal), STO calculations, II-VI semiconductors

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