Title: Crystal structure and electronic structure of CePt2In7
Authors: KLIMCZUK TomaszWALTER OLAFMÜCHLER L.KRIZAN J. W.KINNART FrancoisCAVA R. J.
Citation: JOURNAL OF PHYSICS-CONDENSED MATTER vol. 26 p. 402201 (5pp)
Publisher: IOP PUBLISHING LTD
Publication Year: 2014
JRC N°: JRC91358
ISSN: 0953-8984
URI: http://publications.jrc.ec.europa.eu/repository/handle/JRC91358
DOI: 10.1088/0953-8984/26/40/402201
Type: Articles in periodicals and books
Abstract: We report a corrected crystal structure for the CePt2In7 superconductor, refined from single crystal x-ray diffraction data. The corrected crystal structure shows a different Pt-In stacking along the c-direction in this layered material than was previously reported. In addition, all the atomic sites are fully occupied with no evidence of atom site mixing, resolving a discrepancy between the observed high resistivity ratio of the material and the atomic disorder present in the previous structural model The Ce-Pt distance and coordination is typical of that seen in all other reported CenMmIn3n+2m¬ compounds. Our band structure calculations based on the correct structure reveal three bands at the Fermi level that are more three dimensional than those previously proposed, and Density functional theory (DFT) calculations show that the new structure has a significantly lower energy.
JRC Directorate:Nuclear Safety and Security

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