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Application example: Reconstruction of a Silicon
Carbide Surface
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Reconstruction of a Silicon Carbide Surface |
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Summary:
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The effect of strain on the
reconstruction of a silicon-rich SiC(001) surface was computed using
MedeA-VASP. The (3x2) reconstruction involves the formation and
tilting of surface silicon dimers |
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Task:
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Construct Si rich SiC surface |
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Optimize geometry of surface model |
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Tools |
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MedeA, InfoMaticA, Surface builder, VASP |
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Results: |
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The work of separation was calculated to be
- (001) direction: Wsep
= 9.8 J/m
- (111) direction: Wsep = 7.1 J/m |
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Lateral tensile strain enhances
alternating-up-and-down dimer (AUDD) structure, compressive
strain removes it! |
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3x2_small.jpg)
Surface reconstruction of SiC |
Alternating up-and-down dimers |
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Time to results: |
< 2 hours for a full geometry
optimization on a 2 cpu Opteron machine |
| References: |
MedeA-VASP is being used by a number of leading
research groups as illustrated, for example, by the study of the
adsorption of thiophene on a MoS2 surface [2] and by the
investigation of the adhesion of aluminum to diamond-coated surfaces
[3].
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G. Kresse and J. Furthmüller,
Phys. Rev. B 54, 11169 (1996); Computat. Mat. Sci. 6, 15 (1996)
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P. Raybaud, J. Hafner, G.
Kresse, and H. Toulhoat, Phys. Rev. Lett. 80, 1481 (1998)
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Y. Qi and L. G. Hector, Phys.
Rev. B 68, 201403 (2003)
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A. Tejeda, E.
Wimmer, P. Soukiassian, D. Dunham, E. Rotenberg, J.D. Denlinger and E.G.
Michel, Phys. Rev. B 75, 195315 (2007)
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3x2.jpg)
