Theoretical study of a screened Hartree–Fock exchange potential using positiondependent atomic dielectric constants
Abstract
Dielectricdependent screened Hartree–Fock (HF) exchange potential and Slaterformula 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 positiondependent 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 positiondependent atomic dielectric constants. These atomic dielectric constants provide atomic orbitalbased matrix elements for the screened exchange potentials. Energy band structures of several semiconductors and insulators are also presented to validate this approach.
 Authors:
 RIKEN, Advanced Institute for Computational Science, 7126 Minatojimaminamimachi, Chuoku, Kobe, Hyogo 6500047 (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; HARTREEFOCK METHOD; MATRIX ELEMENTS; PERMITTIVITY; POTENTIAL ENERGY; POTENTIALS; SEMICONDUCTOR MATERIALS; SLATER METHOD
Citation Formats
Shimazaki, Tomomi, and Nakajima, Takahito. Theoretical study of a screened Hartree–Fock exchange potential using positiondependent atomic dielectric constants. United States: N. p., 2015.
Web. doi:10.1063/1.4908061.
Shimazaki, Tomomi, & Nakajima, Takahito. Theoretical study of a screened Hartree–Fock exchange potential using positiondependent atomic dielectric constants. United States. doi:10.1063/1.4908061.
Shimazaki, Tomomi, and Nakajima, Takahito. 2015.
"Theoretical study of a screened Hartree–Fock exchange potential using positiondependent atomic dielectric constants". United States.
doi:10.1063/1.4908061.
@article{osti_22416140,
title = {Theoretical study of a screened Hartree–Fock exchange potential using positiondependent atomic dielectric constants},
author = {Shimazaki, Tomomi and Nakajima, Takahito},
abstractNote = {Dielectricdependent screened Hartree–Fock (HF) exchange potential and Slaterformula 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 positiondependent 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 positiondependent atomic dielectric constants. These atomic dielectric constants provide atomic orbitalbased matrix elements for the screened exchange potentials. Energy band structures of several semiconductors and insulators are also presented to validate this approach.},
doi = {10.1063/1.4908061},
journal = {Journal of Chemical Physics},
number = 7,
volume = 142,
place = {United States},
year = 2015,
month = 2
}

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