First Principles Calculations of the Formation Energy of the Neutral Vacancy in Germanium
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- P. Śpiewak
- Warsaw University of Technology
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- Krzysztof Jan Kurzydlowski
- Warsaw University of Technology
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- Koji Sueoka
- Okayama Prefectural University
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- Igor Romandic
- Umicore Research
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- Jan Vanhellemont
- Ghent University
説明
<jats:p>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.</jats:p>
収録刊行物
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- Solid State Phenomena
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Solid State Phenomena 131-133 241-246, 2007-10-25
Trans Tech Publications, Ltd.
