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Band structures of II-VI semiconductors using Gaussian basis functions with separable ab initio pseudopotentials: Application to prediction of band offsets

Chen, Xiaojie and Hua, Xinlei and Hu, Jinsong and Langlois, Jean-Marc and Goddard, William A., III (1996) Band structures of II-VI semiconductors using Gaussian basis functions with separable ab initio pseudopotentials: Application to prediction of band offsets. Physical Review B, 53 (3). pp. 1377-1387. ISSN 0163-1829. http://resolver.caltech.edu/CaltechAUTHORS:CHEprb96

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Abstract

We describe the implementation of a separable pseudopotential into the dual space approach for ab initio density-functional calculations using Gaussian basis functions. We apply this Gaussian dual space method (GDS/DFT) to the study of II-VI semiconductors (II=Zn, Cd, Hg; VI=S, Se, Te, Po). The results compare well with experimental data and demonstrate the general transferability of the separable pseudopotential. We also introduce a band-consistent tight-binding (BC-TB) model for calculating the bulk contributions to the valence-band offsets (VBO’s). This BC-TB approach yields good agreement with all-electron ab initio GDS/DFT results. Comparisons between BC-TB results of VBO obtained with and without p-d coupling demonstrate quantitatively the importance of d electrons and cation-d–anion-p coupling in II-VI systems. Agreement between ab initio results and experimental results is excellent.


Item Type:Article
Additional Information:©1996 The American Physical Society Received 17 February 1995 This work was partially funded by the NSF (ASC 92-100368). Part of the computations were carried on the JPL Cray-YMP under the Caltech-JPL supercomputing project and on Cray-YMP at the Goddard Space Center. The facilities of the MSC is also supported by grants from DOE-BCTR, Asahi Chemical, Asahi Glass, Chevron Petroleum Technology, BF Goodrich, Xerox, Hughes Research Lab, Hercules, Teijin Ltd., and Beckman Institute.
Record Number:CaltechAUTHORS:CHEprb96
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:CHEprb96
Alternative URL:http://dx.doi.org/10.1103/PhysRevB.53.1377
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:3355
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:01 Jun 2006
Last Modified:26 Dec 2012 08:53

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