Laplacian free and asymptotic corrected semilocal exchange potential applied to the band gap of solids-Reference-Cited by-同舟云学术

Laplacian free and asymptotic corrected semilocal exchange potential applied to the band gap of solids

Published:2019 Issue:35 Volume:21 Page:19639-19650
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Patra Abhilash¹²³⁴⁵^ORCID,Jana Subrata¹²³⁴⁵,Myneni Hemanadhan⁶⁷⁸⁹^ORCID,Samal Prasanjit¹²³⁴⁵^ORCID

Affiliation:

1. School of Physical Sciences

2. National Institute of Science Education and Research

3. HBNI

4. Bhubaneswar 752050

5. India

6. Department of Physics

7. Temple University

8. Philadelphia

9. USA

Abstract

Improved band gap of n-type semiconductor ZrS₂ within semi-local density functional theory is shown. The band gap of mBR-TBMBJ agrees well with the hybrid HSE06 functional.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP03356D

Reference108 articles.

1. Inhomogeneous Electron Gas

2. Self-Consistent Equations Including Exchange and Correlation Effects

3. Jacob’s ladder of density functional approximations for the exchange-correlation energy

4. Hartree-Fock exchange energy of an inhomogeneous electron gas

5. Accurate Density Functional for the Energy: Real-Space Cutoff of the Gradient Expansion for the Exchange Hole

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