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Motivation:
- To have transferable TB parameters are critical for device level simulations(interfaces always exists).
- existing TB model has ambiguities at interfaces
- Transferability of existing TB model are questionable
Approach:
- sp3d5s* TB model.
- TB parameters are obtained by ab-initio mapping
- environment dependent TB model for strained materials
Results:
- Transferability of TB parameters to on both strained bulk and superlattices.
Impact:
- Transferable TB model with nearest neighbor couplings can be achieved.
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