Welcome to the new version of CaltechAUTHORS. Login is currently restricted to library staff. If you notice any issues, please email coda@library.caltech.edu
Published July 1995 | Published
Journal Article Open

First principles studies of band offsets at heterojunctions and of surface reconstruction using Gaussian dual-space density functional theory

Abstract

The use of localized Gaussian basis functions for large scale first principles density functional calculations with periodic boundary conditions (PBC) in 2 dimensions and 3 dimensions has been made possible by using a dual space approach. This new method is applied to the study of electronic properties of II–VI (II=Zn, Cd, Hg; VI=S, Se, Te, Po) and III–V (III=Al, Ga; V=As, N) semiconductors. Valence band offsets of heterojunctions are calculated including both bulk contributions and interfacial contributions. The results agree very well with available experimental data. The p(2 × 1) cation terminated surface reconstructions of CdTe and HgTe (100) are calculated using the local density approximation (LDA) with two-dimensional PBC and also using the ab initio Hartree–Fock (HF) method with a finite cluster. The LDA and HF results do not agree very well.

Additional Information

© 1995 American Vacuum Society (Received 16 January 1995; accepted 23 January 1995) This work was partially funded by the Hughes Research Labs and by the National Science Foundation (ASC 92-100368). Part of the computations were carried out on the JPL Cray-YMP supercomputer (under the Caltech-JPL supercomputing project) and part on the Cray-YMP supercomputer in the Goddard Space Center. The facilities of the MSC are also supported by grants from DOE-AICD, Aramco, Asahi Chemical, Asahi Glass, Chevron Petroleum Technology, Hercules, Xerox, Oronite, Chevron Refinery Technology, and the Beckman Institute.

Attached Files

Published - CHEjvstb95a.pdf

Files

CHEjvstb95a.pdf
Files (315.2 kB)
Name Size Download all
md5:85162cbbf622223e994eda8c5fb437f8
315.2 kB Preview Download

Additional details

Created:
August 22, 2023
Modified:
October 16, 2023