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Sculpting the band gap: a computational approach.


ABSTRACT: Materials with optimized band gap are needed in many specialized applications. In this work, we demonstrate that Hellmann-Feynman forces associated with the gap states can be used to find atomic coordinates that yield desired electronic density of states. Using tight-binding models, we show that this approach may be used to arrive at electronically designed models of amorphous silicon and carbon. We provide a simple recipe to include a priori electronic information in the formation of computer models of materials, and prove that this information may have profound structural consequences. The models are validated with plane-wave density functional calculations.

SUBMITTER: Prasai K 

PROVIDER: S-EPMC4614684 | biostudies-other | 2015

REPOSITORIES: biostudies-other

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