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

Author
Organization
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
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.
Keywords
MOLECULAR-DYNAMICS, ELECTRONIC-STRUCTURE, CRYSTAL-STRUCTURE, PHASE, APPROXIMATION, CONDUCTIVITY, LATTICE, SOL-GEL ROUTES, LANTHANUM-CERIUM OXIDE, AUGMENTED-WAVE METHOD

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Citation

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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, Danny, 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.
@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},
}

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