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Research output per year
D. E. P. Vanpoucke*, P. Bultinck, S. Cottenier, V. Van Speybroeck, I. Van Driessche
Research output: Contribution to journal › Article › Academic › peer-review
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.
Original language | English |
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Article number | 054110 |
Number of pages | 9 |
Journal | Physical Review B (Condensed Matter and Materials Physics) |
Volume | 84 |
Issue number | 5 |
DOIs | |
Publication status | Published - 12 Aug 2011 |
Externally published | Yes |
Research output: Contribution to journal › Erratum / corrigendum / retractions › Academic