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Structural and vibrational properties of Cs and {Cs,H,H} complexes in Si

✍ Scribed by J.L. McAfee; S.K. Estreicher

Book ID: 103884766
Publisher: Elsevier Science
Year: 2003
Tongue: English
Weight: 314 KB
Volume: 340-342
Category: Article
ISSN: 0921-4526
DOI: 10.1016/j.physb.2003.09.159

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✦ Synopsis

Carbon is a common substitutional impurity in Si. It traps hydrogen, and several {C,H} and {C,H,H} complexes have been observed by electrical and optical techniques. In this paper, we report (preliminary) first-principles moleculardynamics studies of the structures and energetics of substitutional carbon (C s ) and two {C s ,H,H} complexes. Complete vibrational spectra are obtained from linear response theory. The relative stability of the two {C s ,H,H} complexes is calculated as a function of temperature.

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