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Title: Structural and electronic phase transitions of ThS 2 from first-principles calculations

Abstract

Performed a systematic study using first-principles methods of the pressure-induced structural and electronic phase transitions in ThS 2, which may play an important role in the next generation nuclear energy fuel technology.

Authors:
 [1];  [2];  [3];  [3];  [2];  [2];  [2];  [4]
  1. East China Normal Univ. (ECNU), Shanghai (China); Chinese Academy of Sciences (CAS), Shanghai (China)
  2. Chinese Academy of Sciences (CAS), Shanghai (China)
  3. East China Normal Univ. (ECNU), Shanghai (China)
  4. Univ. of Nevada, Las Vegas, NV (United States)
Publication Date:
Research Org.:
Univ. of Nevada, Las Vegas, NV (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1332454
Alternate Identifier(s):
OSTI ID: 1328223
Grant/Contract Number:  
NA0001982
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 94; Journal Issue: 13; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Guo, Yongliang, Wang, Changying, Qiu, Wujie, Ke, Xuezhi, Huai, Ping, Cheng, Cheng, Zhu, Zhiyuan, and Chen, Changfeng. Structural and electronic phase transitions of ThS2 from first-principles calculations. United States: N. p., 2016. Web. doi:10.1103/PhysRevB.94.134104.
Guo, Yongliang, Wang, Changying, Qiu, Wujie, Ke, Xuezhi, Huai, Ping, Cheng, Cheng, Zhu, Zhiyuan, & Chen, Changfeng. Structural and electronic phase transitions of ThS2 from first-principles calculations. United States. doi:10.1103/PhysRevB.94.134104.
Guo, Yongliang, Wang, Changying, Qiu, Wujie, Ke, Xuezhi, Huai, Ping, Cheng, Cheng, Zhu, Zhiyuan, and Chen, Changfeng. Fri . "Structural and electronic phase transitions of ThS2 from first-principles calculations". United States. doi:10.1103/PhysRevB.94.134104. https://www.osti.gov/servlets/purl/1332454.
@article{osti_1332454,
title = {Structural and electronic phase transitions of ThS2 from first-principles calculations},
author = {Guo, Yongliang and Wang, Changying and Qiu, Wujie and Ke, Xuezhi and Huai, Ping and Cheng, Cheng and Zhu, Zhiyuan and Chen, Changfeng},
abstractNote = {Performed a systematic study using first-principles methods of the pressure-induced structural and electronic phase transitions in ThS2, which may play an important role in the next generation nuclear energy fuel technology.},
doi = {10.1103/PhysRevB.94.134104},
journal = {Physical Review B},
number = 13,
volume = 94,
place = {United States},
year = {Fri Oct 07 00:00:00 EDT 2016},
month = {Fri Oct 07 00:00:00 EDT 2016}
}

Journal Article:
Free Publicly Available Full Text
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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Projector augmented-wave method
journal, December 1994


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999