skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Achieving accurate energetics beyond (semi-)local density functional theory: Illustrated with transition metal disulfides, Cu 2 ZnSnS 4 , and Na 3 PS 4 related semiconductors

Authors:
; ; ;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1489306
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Name: Physical Review Materials Journal Volume: 3 Journal Issue: 1; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Shang, Shun-Li, Wang, Yi, Anderson, Timothy J., and Liu, Zi-Kui. Achieving accurate energetics beyond (semi-)local density functional theory: Illustrated with transition metal disulfides, Cu 2 ZnSnS 4 , and Na 3 PS 4 related semiconductors. United States: N. p., 2019. Web. doi:10.1103/PhysRevMaterials.3.015401.
Shang, Shun-Li, Wang, Yi, Anderson, Timothy J., & Liu, Zi-Kui. Achieving accurate energetics beyond (semi-)local density functional theory: Illustrated with transition metal disulfides, Cu 2 ZnSnS 4 , and Na 3 PS 4 related semiconductors. United States. doi:10.1103/PhysRevMaterials.3.015401.
Shang, Shun-Li, Wang, Yi, Anderson, Timothy J., and Liu, Zi-Kui. Wed . "Achieving accurate energetics beyond (semi-)local density functional theory: Illustrated with transition metal disulfides, Cu 2 ZnSnS 4 , and Na 3 PS 4 related semiconductors". United States. doi:10.1103/PhysRevMaterials.3.015401.
@article{osti_1489306,
title = {Achieving accurate energetics beyond (semi-)local density functional theory: Illustrated with transition metal disulfides, Cu 2 ZnSnS 4 , and Na 3 PS 4 related semiconductors},
author = {Shang, Shun-Li and Wang, Yi and Anderson, Timothy J. and Liu, Zi-Kui},
abstractNote = {},
doi = {10.1103/PhysRevMaterials.3.015401},
journal = {Physical Review Materials},
number = 1,
volume = 3,
place = {United States},
year = {Wed Jan 02 00:00:00 EST 2019},
month = {Wed Jan 02 00:00:00 EST 2019}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on January 2, 2020
Publisher's Accepted Manuscript

Save / Share:

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

Photovoltaic properties of SnS based solar cells
journal, November 2006

  • Ramakrishna Reddy, K. T.; Koteswara Reddy, N.; Miles, R. W.
  • Solar Energy Materials and Solar Cells, Vol. 90, Issue 18-19, p. 3041-3046
  • DOI: 10.1016/j.solmat.2006.06.012

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


A lithium superionic conductor
journal, July 2011

  • Kamaya, Noriaki; Homma, Kenji; Yamakawa, Yuichiro
  • Nature Materials, Vol. 10, Issue 9, p. 682-686
  • DOI: 10.1038/nmat3066

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505

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


The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets
journal, April 2013

  • Chhowalla, Manish; Shin, Hyeon Suk; Eda, Goki
  • Nature Chemistry, Vol. 5, Issue 4, p. 263-275
  • DOI: 10.1038/nchem.1589