{ital Ab initio} prediction of GaN (10{bar 1}0) and (110) anomalous surface relaxation
- Environmental Molecular Sciences Laboratory, Pacific Northwest Laboratory, Richland, Washington 99352 (United States)
- Department of Physics, Michigan Technological University, Houghton, Michigan 49931 (United States)
The results of a study of the surface relaxation of GaN in the framework of the {ital ab} {ital initio} (all-electron) Hartree-Fock method are presented. We perform total-energy calculations using a two-dimensionally periodic slab model for the most stable nonpolar cleavage faces, namely, the (10{bar 1}0) and (110) surfaces of the wurtzite and zinc-blende phases, respectively. For both surfaces, when the energy is minimized the Ga-N surface bonds show a very small rotation angle of about 6{degree} accompanied by a reduction in surface bond length of about 7{percent}. This result differs from the well-accepted model of the GaP (110) and GaAs (110) surfaces, where there is a large rotational angle in the range of 27{degree}{endash}31{degree} and little change in surface bond length. The structure dependence of the calculated density of states suggests that this difference is at least partly due to interaction of the Ga 3{ital d} states with N 2{ital s}-derived states in GaN. Partial double-bond character in the surface bond may also be important. {copyright} {ital 1996 The American Physical Society.}
- Research Organization:
- Pacific Northwest National Laboratory
- DOE Contract Number:
- AC06-76RL01830
- OSTI ID:
- 282043
- Journal Information:
- Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 8 Vol. 53; ISSN 0163-1829; ISSN PRBMDO
- Country of Publication:
- United States
- Language:
- English
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