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Title: Theoretical study of a screened Hartree–Fock exchange potential using position-dependent atomic dielectric constants

Dielectric-dependent screened Hartree–Fock (HF) exchange potential and Slater-formula have been reported, where the ratio of the HF exchange term mixed into potentials is inversely proportional to the dielectric constant of the target semiconductor. This study introduces a position-dependent dielectric constant method in which the dielectric constant is partitioned between the atoms in a semiconductor. These partitioned values differ depending on the electrostatic environment surrounding the atoms and lead to position-dependent atomic dielectric constants. These atomic dielectric constants provide atomic orbital-based matrix elements for the screened exchange potentials. Energy band structures of several semiconductors and insulators are also presented to validate this approach.
Authors:
;  [1]
  1. RIKEN, Advanced Institute for Computational Science, 7-1-26 Minatojima-minami-machi, Chuo-ku, Kobe, Hyogo 650-0047 (Japan)
Publication Date:
OSTI Identifier:
22416140
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 7; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; DIELECTRIC MATERIALS; ELECTRONIC STRUCTURE; HARTREE-FOCK METHOD; MATRIX ELEMENTS; PERMITTIVITY; POTENTIAL ENERGY; POTENTIALS; SEMICONDUCTOR MATERIALS; SLATER METHOD