First-principles study on the vacancy formation in Ge under biaxial compressive strain

Title
First-principles study on the vacancy formation in Ge under biaxial compressive strain
Authors
최정혜나광덕이승철황철성
Keywords
first-principles study; vacancy; Ge; biaxial compressive strain
Issue Date
2009-09
Publisher
ICMAP 2009
Abstract
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.
URI
http://pubs.kist.re.kr/handle/201004/35855
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KIST Publication > Conference Paper
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