Ground-state properties of palladium-hydrogen systems are investigated in the framework of density functional theory in the local-density approximation. Norm-conserving ab initio pseudopotentials are used to describe the interactions between electrons and ion cores. The crystalline wave functions an
Ab initio total energy calculations of impurity pinning in silicon
β Scribed by Heggie, M. I. ;Jones, R. ;Umerski, A.
- Publisher
- John Wiley and Sons
- Year
- 1993
- Tongue
- English
- Weight
- 281 KB
- Volume
- 138
- Category
- Article
- ISSN
- 0031-8965
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π SIMILAR VOLUMES
Donor and acceptor levels of atomic hydrogen centers in germanium are calculated by density functionalpseudopotential modeling, using large hydrogen-terminated Ge clusters. We found that the neutral bond centered (BC) and anti-bonding configurations (AB) are energetically very close, with a slight (
The interaction of neutral interstitial-vacancy, interstitial-interstitial, and vacancy-vacancy pairs in silicon is investigated using ab initio calculations. Large supercells of 216 and 512 atoms are used in order to avoid cell-size effects at defect separations up to 11.6 Γ . For all three types of