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Substantial optical dielectric enhancement by volume compression in LiAsSe2

  • Author(s): Zheng, F
  • Brehm, JA
  • Young, SM
  • Kim, Y
  • Rappe, AM
  • et al.
Abstract

© 2016 American Physical Society. Based on first-principles calculations, we predict a substantial increase in the optical dielectric function of LiAsSe2 under pressure. We find that the optical dielectric constant is enhanced threefold under compression along all three axes by 3%. This enhancement is mainly due to the dimerization strength reduction of the one-dimensional (1D) As-Se chains in LiAsSe2, which significantly alters the wave function phase mismatch between two neighboring chains and changes the transition intensity. By developing a tight-binding model of the interacting 1D chains, the essential features of the low-energy electronic structure of LiAsSe2 are captured. Our findings are important for understanding the fundamental physics of LiAsSe2 and provide a feasible way to enhance the material optical response that can be applied to light harvesting for energy applications.

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