A density-functional based tight-binding approach to GaAs surface reconstructions
- 1 September 1997
- journal article
- Published by IOP Publishing in Journal of Physics: Condensed Matter
- Vol. 9 (35) , 7305-7315
- https://doi.org/10.1088/0953-8984/9/35/006
Abstract
A density-functional-based non-orthogonal tight-binding (DF-TB) scheme is used to investigate models for the reconstructions of GaAs(110), (100) and (111) surfaces. The relative stabilities of the competing reconstructions are then determined as a function of the chemical potential, thus simulating a wide range of possible MBE growth conditions. We find a good agreement with recent experiments and ab initio calculations, and establish the validity of the scheme for large-scale applications.Keywords
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