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Title: Unified band-theoretic description of structural, electronic, and magnetic properties of vanadium dioxide phases

Authors:
; ; ; ;
Publication Date:
Grant/Contract Number:
FG02-09ER46554
Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Name: Physical Review B Journal Volume: 95 Journal Issue: 12; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
OSTI Identifier:
1345851

Xu, Sheng, Shen, Xiao, Hallman, Kent A., Haglund, Richard F., and Pantelides, Sokrates T.. Unified band-theoretic description of structural, electronic, and magnetic properties of vanadium dioxide phases. United States: N. p., Web. doi:10.1103/PhysRevB.95.125105.
Xu, Sheng, Shen, Xiao, Hallman, Kent A., Haglund, Richard F., & Pantelides, Sokrates T.. Unified band-theoretic description of structural, electronic, and magnetic properties of vanadium dioxide phases. United States. doi:10.1103/PhysRevB.95.125105.
Xu, Sheng, Shen, Xiao, Hallman, Kent A., Haglund, Richard F., and Pantelides, Sokrates T.. 2017. "Unified band-theoretic description of structural, electronic, and magnetic properties of vanadium dioxide phases". United States. doi:10.1103/PhysRevB.95.125105.
@article{osti_1345851,
title = {Unified band-theoretic description of structural, electronic, and magnetic properties of vanadium dioxide phases},
author = {Xu, Sheng and Shen, Xiao and Hallman, Kent A. and Haglund, Richard F. and Pantelides, Sokrates T.},
abstractNote = {},
doi = {10.1103/PhysRevB.95.125105},
journal = {Physical Review B},
number = 12,
volume = 95,
place = {United States},
year = {2017},
month = {3}
}

Works referenced in this record:

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

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

Metal-insulator transition in vanadium dioxide
journal, June 1975

Rationale for mixing exact exchange with density functional approximations
journal, December 1996
  • Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron
  • The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985
  • DOI: 10.1063/1.472933