Phys. Rev. Lett. 96, 056403 (2006) [4 pages]Ab Initio Study of Deep Defect States in Narrow Band-Gap Semiconductors: Group III Impurities in PbTeSee Also: Erratum Received 22 November 2005; published 8 February 2006 The nature of deep defect states, in general, and those associated with group III elements (Ga, In, Tl) in narrow band-gap IV–VI semiconductors (PbTe and PbSe), in particular, have been of great interest over the past three decades. We present ab initio electronic structure calculations that give a new picture of these states compared to the currently accepted model in terms of a negative-U Hubbard model. The Fermi surface pinning and why In-doped PbTe and related compounds show excellent high temperature thermoelectric behavior can be understood within the new picture. © 2006 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.96.056403
DOI:
10.1103/PhysRevLett.96.056403
PACS:
71.55.−i, 71.20.Nr, 71.23.An
See AlsoErratum: Salameh Ahmad, Khang Hoang, and S. D. Mahanti, Erratum: Ab Initio Study of Deep Defect States in Narrow Band-Gap Semiconductors: Group III Impurities in PbTe [Phys. Rev. Lett. 96, 056403 (2006)], Phys. Rev. Lett. 96, 169907 (2006). |
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