Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators

Chen, Wei;Miceli, Giacomo;Rignanese, Gian-Marco;Pasquarello, Alfredo
(2018) Physical Review Materials — Vol. 2, n° 7, p. 73803 (2018)

Files

chen2018.pdf
  • Open Access
  • Adobe PDF
  • 578.56 KB
Download

Details

Authors
  • Chen, Weiorcid-logoUCLouvain
    Author
  • Miceli, GiacomoChaire de Simulation à l’Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne, Switzerland
    Author
  • Rignanese, Gian-Marcoorcid-logoUCLouvain
    Author
  • Pasquarello, AlfredoChaire de Simulation à l’Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne, Switzerland
    Author
Abstract
We present a general scheme of range-separated hybrid functionals in which the mixing parameters of Fock exchange are fully nonempirical and determined solely from the dielectric function.We showthat the full dielectric dependence leads to an unscreened Fock exchange in the short range, while in the long range the Fock exchange is correctly screened by the macroscopic dielectric constant. The range separation is obtained by fitting to the calculated static dielectric function in the long-wavelength limit. The resulting hybrid functional accurately accounts for electronic and structural properties of various semiconductors and insulators spanning a wide range of band gaps.
Affiliations

Citations

  • APA
  • Chicago
  • FWB

Chen, W., Miceli, G., Rignanese, G.-M., & Pasquarello, A. (2018). Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators. Physical Review Materials, 2(7), 73803. https://doi.org/10.1103/physrevmaterials.2.073803 (Original work published 2018)