Ghent University Academic Bibliography

Advanced

Density functional theory study of La2Ce2O7: disordered fluorite versus pyrochlore structure

Danny Vanpoucke UGent, Patrick Bultinck UGent, Stefaan Cottenier UGent, Veronique Van Speybroeck UGent and Isabel Van Driessche UGent (2011) PHYSICAL REVIEW B. 84(5).
abstract
The crystal structure of lanthanum cerium oxide (La2Ce2O7) is investigated using ab initio density functional theory calculations. The relative stability of fluorite- and pyrochlorelike structures is studied through comparison of their formation energies. These formation energies show the pyrochlore structure to be favored over the fluorite structure, apparently contradicting the conclusions based on experimental neutron and x-ray diffraction (XRD). By calculating and comparing XRD spectra for a set of differently ordered and random structures, we show that the pyrochlore structure is consistent with diffraction experiments. For these reasons, we suggest the pyrochlore structure as the ground-state crystal structure for La2Ce2O7.
Please use this url to cite or link to this publication:
author
organization
year
type
journalArticle (original)
publication status
published
subject
keyword
MOLECULAR-DYNAMICS, ELECTRONIC-STRUCTURE, CRYSTAL-STRUCTURE, PHASE, APPROXIMATION, CONDUCTIVITY, LATTICE, SOL-GEL ROUTES, LANTHANUM-CERIUM OXIDE, AUGMENTED-WAVE METHOD
journal title
PHYSICAL REVIEW B
Phys. Rev. B
volume
84
issue
5
article_number
054110
pages
9 pages
Web of Science type
Article
Web of Science id
000293829200003
JCR category
PHYSICS, CONDENSED MATTER
JCR impact factor
3.691 (2011)
JCR rank
13/68 (2011)
JCR quartile
1 (2011)
ISSN
1098-0121
DOI
10.1103/PhysRevB.84.054110
project
IAP/VI-17
project
G-0802-09N
project
HPC-UGent: the central High Performance Computing infrastructure of Ghent University
project
HPC-UGent: the central High Performance Computing infrastructure of Ghent University
language
English
UGent publication?
yes
classification
A1
additional info
correction published in Phys. Rev. B (2015) 91(5), 059902 ; DOI 10.1103/PhysRevB.91.059902
copyright statement
I have transferred the copyright for this publication to the publisher
id
1887353
handle
http://hdl.handle.net/1854/LU-1887353
date created
2011-08-10 14:56:53
date last changed
2015-06-10 10:43:17
@article{1887353,
  abstract     = {The crystal structure of lanthanum cerium oxide (La2Ce2O7) is investigated using ab initio density functional theory calculations. The relative stability of fluorite- and pyrochlorelike structures is studied through comparison of their formation energies. These formation energies show the pyrochlore structure to be favored over the fluorite structure, apparently contradicting the conclusions based on experimental neutron and x-ray diffraction (XRD). By calculating and comparing XRD spectra for a set of differently ordered and random structures, we show that the pyrochlore structure is consistent with diffraction experiments. For these reasons, we suggest the pyrochlore structure as the ground-state crystal structure for La2Ce2O7.},
  articleno    = {054110},
  author       = {Vanpoucke, Danny and Bultinck, Patrick and Cottenier, Stefaan and Van Speybroeck, Veronique and Van Driessche, Isabel},
  issn         = {1098-0121},
  journal      = {PHYSICAL REVIEW B},
  keyword      = {MOLECULAR-DYNAMICS,ELECTRONIC-STRUCTURE,CRYSTAL-STRUCTURE,PHASE,APPROXIMATION,CONDUCTIVITY,LATTICE,SOL-GEL ROUTES,LANTHANUM-CERIUM OXIDE,AUGMENTED-WAVE METHOD},
  language     = {eng},
  number       = {5},
  pages        = {9},
  title        = {Density functional theory study of La2Ce2O7: disordered fluorite versus pyrochlore structure},
  url          = {http://dx.doi.org/10.1103/PhysRevB.84.054110},
  volume       = {84},
  year         = {2011},
}

Chicago
Vanpoucke, Danny, Patrick Bultinck, Stefaan Cottenier, Veronique Van Speybroeck, and Isabel Van Driessche. 2011. “Density Functional Theory Study of La2Ce2O7: Disordered Fluorite Versus Pyrochlore Structure.” Physical Review B 84 (5).
APA
Vanpoucke, D., Bultinck, P., Cottenier, S., Van Speybroeck, V., & Van Driessche, I. (2011). Density functional theory study of La2Ce2O7: disordered fluorite versus pyrochlore structure. PHYSICAL REVIEW B, 84(5).
Vancouver
1.
Vanpoucke D, Bultinck P, Cottenier S, Van Speybroeck V, Van Driessche I. Density functional theory study of La2Ce2O7: disordered fluorite versus pyrochlore structure. PHYSICAL REVIEW B. 2011;84(5).
MLA
Vanpoucke, Danny, Patrick Bultinck, Stefaan Cottenier, et al. “Density Functional Theory Study of La2Ce2O7: Disordered Fluorite Versus Pyrochlore Structure.” PHYSICAL REVIEW B 84.5 (2011): n. pag. Print.