Physics and Astronomy
Mathematics and Natural Sciences
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.
(2015). Sculpting the Band Gap: A Computational Approach. Scientific Reports, 5, 1-7.
Available at: https://aquila.usm.edu/fac_pubs/16698