DFT study of La$_2$Ce$_2$O$_7$: disordered fluorite vs pyrochlore structure

D. E. P. Vanpoucke; P. Bultinck; S. Cottenier; V. Van Speybroeck; I. Van Driessche

doi:10.1103/PhysRevB.84.054110

paper

DFT study of La $_{2}$ Ce $_{2}$ O $_{7}$ : disordered fluorite vs pyrochlore structure

arXiv:1311.3555 · doi:10.1103/PhysRevB.84.054110

Abstract

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.

10 pages, 5 tables, 5 figures

DFT study of La2​Ce2​O7​: disordered fluorite vs pyrochlore structure

Abstract

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DFT study of La $_{2}$ Ce $_{2}$ O $_{7}$ : disordered fluorite vs pyrochlore structure