skip to main content

DOE PAGESDOE PAGES

Title: Order parameters for symmetry-breaking structural transitions: The tetragonal-monoclinic transition in ZrO 2

Authors:
;
Publication Date:
Grant/Contract Number:
AC05-00OR22725; AC02-05CH11231
Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Name: Physical Review B Journal Volume: 96 Journal Issue: 13; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
OSTI Identifier:
1405204

Thomas, John C., and Van der Ven, Anton. Order parameters for symmetry-breaking structural transitions: The tetragonal-monoclinic transition in ZrO 2. United States: N. p., Web. doi:10.1103/PhysRevB.96.134121.
Thomas, John C., & Van der Ven, Anton. Order parameters for symmetry-breaking structural transitions: The tetragonal-monoclinic transition in ZrO 2. United States. doi:10.1103/PhysRevB.96.134121.
Thomas, John C., and Van der Ven, Anton. 2017. "Order parameters for symmetry-breaking structural transitions: The tetragonal-monoclinic transition in ZrO 2". United States. doi:10.1103/PhysRevB.96.134121.
@article{osti_1405204,
title = {Order parameters for symmetry-breaking structural transitions: The tetragonal-monoclinic transition in ZrO 2},
author = {Thomas, John C. and Van der Ven, Anton},
abstractNote = {},
doi = {10.1103/PhysRevB.96.134121},
journal = {Physical Review B},
number = 13,
volume = 96,
place = {United States},
year = {2017},
month = {10}
}

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

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

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000
  • Henkelman, Graeme; Uberuaga, Blas P.; J�nsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
  • DOI: 10.1063/1.1329672

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