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- aggregation classification "A1".
- aggregation creator person.
- aggregation creator person.
- aggregation creator person.
- aggregation creator person.
- aggregation creator person.
- aggregation date "2011".
- aggregation format "application/pdf".
- aggregation hasFormat 1887353.bibtex.
- aggregation hasFormat 1887353.csv.
- aggregation hasFormat 1887353.dc.
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- aggregation hasFormat 1887353.yaml.
- aggregation isPartOf urn:issn:1098-0121.
- aggregation language "eng".
- aggregation rights "I have transferred the copyright for this publication to the publisher".
- aggregation subject "Physics and Astronomy".
- aggregation title "Density functional theory study of La(2)Ce(2)O(7): disordered fluorite versus pyrochlore structure".
- aggregation abstract "The crystal structure of lanthanum cerium oxide (La(2)Ce(2)O(7)) 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 La(2)Ce(2)O(7).".
- aggregation authorList BK727122.
- aggregation issue "5".
- aggregation volume "84".
- aggregation aggregates 4134085.
- aggregation isDescribedBy 1887353.
- aggregation similarTo PhysRevB.84.054110.
- aggregation similarTo LU-1887353.