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Self-consistent procedure for point defects in tight-binding systems: Application to semiconductors

✍ Scribed by Lannoo, M.


Book ID
120566600
Publisher
The American Physical Society
Year
1974
Tongue
English
Weight
1018 KB
Volume
10
Category
Article
ISSN
1098-0121

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## Abstract Parameters for the zinc ion have been developed in the self‐consistent charge density functional tight‐binding (SCC‐DFTB) framework. The approach was tested against B3LYP calculations for a range of systems, including small molecules that contain the typical coordination environment of