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Crystallographic phase transition and high-Tc superconductivity in LaFeAsO:F

T Nomura1, S W Kim2, Y Kamihara3, M Hirano3, P V Sushko4,5, K Kato6, M Takata6, A L Shluger4,5 and H Hosono1,3,7,8

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Undoped LaFeAsO, the parent compound of the newly found high-Tc superconductor, exhibits a sharp decrease in the temperature-dependent resistivity at ~160 K. The anomaly can be suppressed by F doping with simultaneous appearance of superconductivity appears correspondingly, suggesting a close association of the anomaly with the superconductivity. We examined the crystal structures, magnetic properties and conductivity of undoped (normal conductor) and 14 at.% F-doped LaFeAsO (Tc = 20 K) by synchrotron x-ray diffraction (XRD), DC magnetic measurements, and ab initio calculations demonstrated that the anomaly is associated with a phase transition from tetragonal (P4/nmm) to orthorhombic (Cmma) phases at ~160 K as well as an antiferromagnetic spin ordering transition at ~140 K. These transitions can be explained by spin configuration-dependent potential energy surfaces derived from the ab initio calculations. The suppression of the transitions is ascribed to interrelated effects of geometric and electronic structural changes due to doping by F ions.


PACS

74.25.Dw Superconductivity phase diagrams

74.62.Bf Effects of material synthesis, crystal structure, and chemical composition

74.62.Dh Effects of crystal defects, doping and substitution

74.25.Fy Transport properties (electric and thermal conductivity, thermoelectric effects, etc.)

74.72.-h Cuprate superconductors (high-Tc and insulating parent compounds)

74.25.Ha Magnetic properties

Subjects

Superconductivity

Dates

Issue 12 (December 2008)

Received 12 October 2008, in final form 31 October 2008

Published 19 November 2008



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