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Title: Effect of Hartree–Fock pseudopotentials on local density functional theory calculations

Optimal choice of the element-specific pseudopotential improves the band gap.
Authors:
 [1] ; ORCiD logo [2] ;  [3] ; ORCiD logo [1]
  1. State Key Laboratory of Low-Dimensional Quantum Physics and Collaborative Innovation Center of Quantum Matter, Department of Physics, Tsinghua University, Beijing 100084, China
  2. Advanced Research Institute of Multidisciplinary Science, Beijing Institute of Technology, Beijing 100081, China
  3. Beijing Computational Science Research Center, Beijing 100193, China, Department of Physics, Applied Physics and Astronomy
Publication Date:
Grant/Contract Number:
DESC0002623
Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics Journal Volume: 20 Journal Issue: 27; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Sponsoring Org:
USDOE
Country of Publication:
United Kingdom
Language:
English
OSTI Identifier:
1458601

Tan, Hengxin, Li, Yuanchang, Zhang, S. B., and Duan, Wenhui. Effect of Hartree–Fock pseudopotentials on local density functional theory calculations. United Kingdom: N. p., Web. doi:10.1039/C8CP00990B.
Tan, Hengxin, Li, Yuanchang, Zhang, S. B., & Duan, Wenhui. Effect of Hartree–Fock pseudopotentials on local density functional theory calculations. United Kingdom. doi:10.1039/C8CP00990B.
Tan, Hengxin, Li, Yuanchang, Zhang, S. B., and Duan, Wenhui. 2018. "Effect of Hartree–Fock pseudopotentials on local density functional theory calculations". United Kingdom. doi:10.1039/C8CP00990B.
@article{osti_1458601,
title = {Effect of Hartree–Fock pseudopotentials on local density functional theory calculations},
author = {Tan, Hengxin and Li, Yuanchang and Zhang, S. B. and Duan, Wenhui},
abstractNote = {Optimal choice of the element-specific pseudopotential improves the band gap.},
doi = {10.1039/C8CP00990B},
journal = {Physical Chemistry Chemical Physics},
number = 27,
volume = 20,
place = {United Kingdom},
year = {2018},
month = {1}
}

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Band Gap Engineering of MnO via ZnO Alloying: A Potential New Visible-Light Photocatalyst
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