First-principles study on the vacancy formation in Ge under biaxial compressive strain
- First-principles study on the vacancy formation in Ge under biaxial compressive strain
- 최정혜; 나광덕; 이승철; 황철성
- first-principles study; vacancy; Ge; biaxial compressive strain
- Issue Date
- ICMAP 2009
- The effects of the biaxial compressive strain on the atomic relaxation and the formation
energy of a neutral vacancy in Ge were investigated by using the first-principles calculations.
Prior to this, the effect of the supercell size and the Brillouin zone sampling were tested. The
vacancy formation energy and the atomic configuration around a vacancy are strongly
affected by the inter-vacancy distance determined by the supercell size due to the periodic
boundary condition. The biaxial compressive strain reduced the formation energy of the vacancy nearly linearly by up to 1.34 eV as the magnitude of the biaxial compressive strain
increased to the “Ge on Si (GoS)” condition. This was explained in terms of bond strength
characterized by the spatial electron density. The behavior of the vacancy in Ge was also
compared with that in Si.
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