Paper Title:
First Principles Calculations of the Formation Energy of the Neutral Vacancy in Germanium
  Abstract

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, K. J. Kurzydłowski, K. Sueoka, I. Romandic, J. Vanhellemont, "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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$32.00
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