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Equilibrium Structure and Schottky Barriers at Eras/Gaas Interfaces

Published online by Cambridge University Press:  10 February 2011

A. G. Petukhov ,
B. T. Hemmelman  and
W. R. L. Lambrecht
A. G. Petukhov
Affiliation:
Deparment of Physics, South Dakota School of Mines and Technology, Rapid City, SD 57701–3995
B. T. Hemmelman
Affiliation:
Deparment of Physics, South Dakota School of Mines and Technology, Rapid City, SD 57701–3995
W. R. L. Lambrecht
Affiliation:
Department of Physics, Case Western Reserve University, Cleveland, OH 44106–7079
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Abstract

The equilibrium structures as well as the electronic Schottky barriers for (100) Erbium-Arsenide/Gallium-Arsenide (ErAs/GaAs) arsenic and gallium terminated interfaces have been determined by ab-initio calculations using the local-density approximation and a full-potential linear-muffin-tin-orbital method. In both cases the arsenic sublattice was chosen to be continuous across the interface in accordance with experiments on Rutherford backscattering channeling. Band structures, densities of states, and charge density distributions were also determined for the interfaces. The comparison of the total supercell energies reveals that the gallium terminated (chain) interface is more energetically stable than the arsenic terminated (shadow) interface. It also shows that the equilibrium interface separation for the arsenic terminated interface corresponds to an ideal structure when arsenic forms undistorted face-centered cubic lattice. The separation in the gallium terminated interface is quite substantial and is 60% larger than that of the ideal situation. The model also predicts that no buckling of the ErAs interface monolayer will occur for either structure. The computed Schottky barriers for holes (after a semi-empirical quasiparticle self-energy correction) are 0.6 eV for the chain interface and 0.4 eV for the shadow interface.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 492: Symposium S – Microscopic Simulation of Interfacial Phenomena in Solids… , 1997 , 109
Copyright
Copyright © Materials Research Society 1998

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References

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