تقرير
DFT study of La$_2$Ce$_2$O$_7$: disordered fluorite vs pyrochlore structure
| العنوان: | DFT study of La$_2$Ce$_2$O$_7$: disordered fluorite vs pyrochlore structure |
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| المؤلفون: | Vanpoucke, D. E. P., Bultinck, P., Cottenier, S., Van Speybroeck, V., Van Driessche, I. |
| المصدر: | Phys. Rev. B 84, 054110 (2011) |
| سنة النشر: | 2013 |
| المجموعة: | Condensed Matter |
| مصطلحات موضوعية: | Condensed Matter - Materials Science, Condensed Matter - Other Condensed Matter, Condensed Matter - Strongly Correlated Electrons |
| الوصف: | The crystal structure of Lanthanum Cerium Oxide (La$_2$Ce$_2$O$_7$) is investigated using \textit{ab initio} density functional theory (DFT) calculations. The relative stability of fluorite- and pyrochlore-like 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 La$_2$Ce$_2$O$_7$. %we show that among the structures considered in this work, the pyrochlore geometry is clearly favorable over the disordered fluorite geometry. Comment: 10 pages, 5 tables, 5 figures |
| نوع الوثيقة: | Working Paper |
| DOI: | 10.1103/PhysRevB.84.054110 |
| URL الوصول: | http://arxiv.org/abs/1311.3555 |
| رقم الأكسشن: | edsarx.1311.3555 |
| قاعدة البيانات: | arXiv |
| DOI: | 10.1103/PhysRevB.84.054110 |
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