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Title: First-principles investigation of Sc-III/IV under high pressure

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: 98 Journal Issue: 21; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
OSTI Identifier:
1489063

Zhu, Sheng-Cai, Yan, Xiao-Zhi, Fredericks, Scott, Li, Yan-Ling, and Zhu, Qiang. First-principles investigation of Sc-III/IV under high pressure. United States: N. p., Web. doi:10.1103/PhysRevB.98.214116.
Zhu, Sheng-Cai, Yan, Xiao-Zhi, Fredericks, Scott, Li, Yan-Ling, & Zhu, Qiang. First-principles investigation of Sc-III/IV under high pressure. United States. doi:10.1103/PhysRevB.98.214116.
Zhu, Sheng-Cai, Yan, Xiao-Zhi, Fredericks, Scott, Li, Yan-Ling, and Zhu, Qiang. 2018. "First-principles investigation of Sc-III/IV under high pressure". United States. doi:10.1103/PhysRevB.98.214116.
@article{osti_1489063,
title = {First-principles investigation of Sc-III/IV under high pressure},
author = {Zhu, Sheng-Cai and Yan, Xiao-Zhi and Fredericks, Scott and Li, Yan-Ling and Zhu, Qiang},
abstractNote = {},
doi = {10.1103/PhysRevB.98.214116},
journal = {Physical Review B},
number = 21,
volume = 98,
place = {United States},
year = {2018},
month = {12}
}

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

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009
  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

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