First Principles Calculations of the Formation Energy of the Neutral Vacancy in Germanium

Abstract:

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Density functional theory (DFT) with local density approximation has been used to calculate the formation energy (EF) of the neutral vacancy in germanium single crystal. It was shown that careful checking of convergence with respect to the number of k-points is necessary when calculating the formation energy of the intrinsic point defects in Ge. The formation energy of the single neutral vacancy was estimated at 2.35 eV which is in excellent agreement with published experimental data.

Info:

Periodical:

Solid State Phenomena (Volumes 131-133)

Edited by:

A. Cavallini, H. Richter, M. Kittler and S. Pizzini

Pages:

241-246

DOI:

10.4028/www.scientific.net/SSP.131-133.241

Citation:

P. Śpiewak et al., "First Principles Calculations of the Formation Energy of the Neutral Vacancy in Germanium", Solid State Phenomena, Vols. 131-133, pp. 241-246, 2008

Online since:

October 2007

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Price:

$35.00

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