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Published in

American Physical Society, Physical review B, 23(79), 2009

DOI: 10.1103/physrevb.79.235330

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Stoichiometry and Bravais lattice diversity: Anab initiostudy of the GaSb(001) surface

Journal article published in 2009 by O. Romanyuk ORCID, F. Grosse, W. Braun
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

We study the family of GaSb(001)-(4×3) reconstructions by ab initio density-functional theory. For each possible surface stoichiometry between the well-known Sb-poor α(4×3) and Sb-rich β(4×3) phases, we find thermodynamically stable reconstructions. Surface energies of (4×3) unit cells shifted relative to each other are computed for the thermodynamically stable phases. Especially, the energetic costs for unit-cell shifts along the [1[over ¯]10] direction with the length of one in-plane surface lattice constant are very low. In a comparative study, we show that this is similar to the β2(2×4) reconstructed GaAs(001) surface with a one-dimensional disorder along [1[over ¯]10], but different from the c(4×4) reconstruction. The diversity in surface stoichiometry and unit-cell shape allows us to explain the contradicting experimental results obtained by scanning tunneling microscopy and surface-diffraction techniques at finite substrate temperatures.