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Description of bulk inversion asymmetry in the effective-bond-orbital model

Cartoixà, X. and Ting, D. Z.-Y. and McGill, T. C. (2003) Description of bulk inversion asymmetry in the effective-bond-orbital model. Physical Review B, 68 (23). Art. No. 235319. ISSN 0163-1829. http://resolver.caltech.edu/CaltechAUTHORS:CARprb03

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Abstract

We have extended the effective-bond-orbital model (EBOM) method [Y. C. Chang, Phys. Rev. B 37, 8215 (1988)] to include the effects of the bulk inversion asymmetry (BIA) present in zinc blendes. This is accomplished without adding to the number of basis states or extending the range of interaction. We have also investigated a variant form of the EBOM proposed in the original formulation that offers improved zone-center behavior, but may also generate spurious solutions in heterostructure calculations due to poor description of bulk zone-boundary band structure. We offer suggestions for avoiding this problem so that this variant form of EBOM may be used safely. In general, we find that the addition of BIA effects in EBOM results in improved descriptions of zone-center band structure, but also in a loss of accuracy far from the Brillouin-zone center. We illustrate the use of the BIA extension with band-structure calculations for bulk GaSb. We show that the spin splitting predicted by the extended EBOM method for an AlSb/GaSb superlattice is in good agreement with k·p calculations that include BIA effects.


Item Type:Article
Additional Information:©2003 The American Physical Society (Received 28 April 2003; published 12 December 2003) The authors would like to thank Y.-C. Chang for helpful discussions. This work has been supported by the Office of Naval Research under Grant No. N00014-98-1-0567. A part of this work was carried out at the Jet Propulsion Laboratory, California Institute of Technology, and was sponsored by the Defense Advanced Research Projects Agency SpinS program through an agreement with the National Aeronautics and Space Administration.
Subject Keywords:tight-binding calculations; Brillouin zones; band structure; gallium compounds; aluminium compounds; semiconductor superlattices; III-V semiconductors; orbital calculations
Record Number:CaltechAUTHORS:CARprb03
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:CARprb03
Alternative URL:http://dx.doi.org/10.1103/PhysRevB.68.235319
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:2430
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:03 Apr 2006
Last Modified:26 Dec 2012 08:49

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