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Theoretical Study of Semiconductor Interfaces

Published online by Cambridge University Press:  25 February 2011

Chris G. Van De Walle  and
Richard M. Martin
Chris G. Van De Walle
Affiliation:
Stanford Electronics Laboratories, McCullough 422, Stanford, CA 94305 Xerox Palo Alto Research Center, 3333 Coyote Hill Road, Palo Alto, CA 94304
Richard M. Martin
Affiliation:
Xerox Palo Alto Research Center, 3333 Coyote Hill Road, Palo Alto, CA 94304
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Abstract

We perform self-consistent density functional calculations on semiconductor heterojunctions, using ab initio nonlocal pseudopotentials, and derive valence band discontinuities for many different lattice matched interfaces. Spin-orbit effects are included a posteriori. A comparison is made with previous calculations, which used empirical pseudopotentials, and with other heterojunction theories. We find reasonable agreement with reported experimental values, and derive some important conclusions about the nature of the lineups.

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