Physics – Condensed Matter
Scientific paper
1997-05-13
Physics
Condensed Matter
4 pages, 3 figures, to be published in Appears in Phys. Rev. Lett. (in print). Other related publications can be found at ht
Scientific paper
10.1103/PhysRevLett.80.3097
We have investigated clean and As-covered zinc-blende GaN (001) surfaces, employing first-principles total-energy calculations. For clean GaN surfaces our results reveal a novel surface structure very different from the well-established dimer structures commonly observed on polar III-V (001) surfaces: The energetically most stable surface is achieved by a Peierls distortion of the truncated (1x1) surface rather than through addition or removal of atoms. This surface exhibits a (1x4) reconstruction consisting of linear Ga tetramers. Furthermore, we find that a submonolayer of arsenic significantly lowers the surface energy indicating that As may be a good surfactant. Analyzing surface energies and band structures we identify the mechanisms which govern these unusual structures and discuss how they might affect growth properties.
Neugebauer Joerg
Northrup John E.
Scheffler Matthias
Van de Walle Chris G.
Zywietz Tosja
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