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Title: Predicting the ground-state structure of sodium boride

Authors:
; ; ; ; ; ; ; ; ;
Publication Date:
Grant/Contract Number:
NA0001982
Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Name: Physical Review B Journal Volume: 97 Journal Issue: 10; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
OSTI Identifier:
1429562

He, Xin-Ling, Dong, Xiao, Wu, QuanSheng, Zhao, Zhisheng, Zhu, Qiang, Oganov, Artem R., Tian, Yongjun, Yu, Dongli, Zhou, Xiang-Feng, and Wang, Hui-Tian. Predicting the ground-state structure of sodium boride. United States: N. p., Web. doi:10.1103/PhysRevB.97.100102.
He, Xin-Ling, Dong, Xiao, Wu, QuanSheng, Zhao, Zhisheng, Zhu, Qiang, Oganov, Artem R., Tian, Yongjun, Yu, Dongli, Zhou, Xiang-Feng, & Wang, Hui-Tian. Predicting the ground-state structure of sodium boride. United States. doi:10.1103/PhysRevB.97.100102.
He, Xin-Ling, Dong, Xiao, Wu, QuanSheng, Zhao, Zhisheng, Zhu, Qiang, Oganov, Artem R., Tian, Yongjun, Yu, Dongli, Zhou, Xiang-Feng, and Wang, Hui-Tian. 2018. "Predicting the ground-state structure of sodium boride". United States. doi:10.1103/PhysRevB.97.100102.
@article{osti_1429562,
title = {Predicting the ground-state structure of sodium boride},
author = {He, Xin-Ling and Dong, Xiao and Wu, QuanSheng and Zhao, Zhisheng and Zhu, Qiang and Oganov, Artem R. and Tian, Yongjun and Yu, Dongli and Zhou, Xiang-Feng and Wang, Hui-Tian},
abstractNote = {},
doi = {10.1103/PhysRevB.97.100102},
journal = {Physical Review B},
number = 10,
volume = 97,
place = {United States},
year = {2018},
month = {3}
}

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

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