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The Surface Green's Function in Semiconductors by the Tight-Binding Linear Muffin-Tin Orbital Method

Published online by Cambridge University Press:  26 February 2011

M. Šob  and
J. Kudrnovský
M. Šob
Affiliation:
Czechoslovak Academy of Sciences, Institute of Physical Metallurgy, Žižkova 22, 616 62 Brno, Czechoslovakia, and University of Pennsylvania, Department of Materials Science and Engineering, 3231 Walnut Street, Philadelphia, PA 19104–6272, U.S.A.
J. Kudrnovský
Affiliation:
Czechoslovak Academy of Sciences, Institute of Physics, Na Slovance 2, 180 40 Prague, Czechoslovakia
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Abstract

A computationally efficient method for the determination of the Green's function (GF) of an ideal semi-infinite semiconductor crystal within the first-principles TB-LMTO approach is developed. Our sample is described by a semi-infinite stack of principal layers with only nearestneighbor interaction between them. The projection of the GF of the ideal semi-infinite crystal onto the top principal layer is the surface GF (SGF), which is evaluated from the condition of removal invariance: by adding (removing) a principal layer of bulk atoms to (from) the semi-infinite crystal we recover the same semi-infinite crystal. This approach avoids the knowledge of the bulk GF and the surface-normal k-integration common in other treatments. Our method is illustrated on the evaluation of k11-resolved densities of states, both on the surface and deep in the sample, for the (110) and (001) faces of typical elemental and AIIIBV semiconductors.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 209: Symposium K – Defects in Materials , 1990 , 177
Copyright
Copyright © Materials Research Society 1991

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References

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