First-principles study of iron and iron pairs in Si
β Scribed by M. Sanati; S.K. Estreicher
- Publisher
- Elsevier Science
- Year
- 2007
- Tongue
- English
- Weight
- 282 KB
- Volume
- 401-402
- Category
- Article
- ISSN
- 0921-4526
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π SIMILAR VOLUMES
The purpose of this study is to investigate the modes of vibration of the self-interstitial atoms and the vacancy in bcc iron and to estimate how the vibrational properties can affect the stability of these defects. The phonon density of states of the vacancy and the self-interstitials have been cal
Using density functional theory we calculate the formation energies for B and P doped Si and Ge nanowires which are oriented in the [1 1 0] direction. First the preferential position for the dopants is calculated in fully passivated nanowires. It is found that the dopants prefer the edge or near edg
We have studied the vacancy-solute atom interactions in body-centered cubic Fe by means of first-principles calculations to obtain a better understanding of them for the application of ferritic steels, which are very important structural materials for fission and fusion reactors. The interactions be
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