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Can Polar Interface Energies be Calculated by Means of Supercells?

Published online by Cambridge University Press:  25 February 2011

W. R. L. Lambrecht ,
C. Amador  and
B. Segall
W. R. L. Lambrecht
Affiliation:
Department of Physics, Case Western Reserve University, Cleveland, OH 44106-7079
C. Amador
Affiliation:
Department of Physics, Case Western Reserve University, Cleveland, OH 44106-7079
B. Segall
Affiliation:
Department of Physics, Case Western Reserve University, Cleveland, OH 44106-7079
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Abstract

Two problems associated with the calculation of polar interface energies in semiconductors or insulators are discussed: (1) the stoichiometry of the associated interface region, and (2) the impossibility of constructing a supercell with two equivalent interfaces in certain cases. An approach for calculating the energy of a single interface is introduced. It utilizes local quantities obtained from supercell calcualtions and the electrostatic energy of the isolated single interface. Results are presented for GaAs inversion domain boundaries and NaCl antiphase boundaries. The problem associated with charge transfer between two different interfaces is discussed.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 253: Symposium V – Application of Multiple Scattering Theory to Materials Science , 1991 , 381
Copyright
Copyright © Materials Research Society 1992

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References

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