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# Spontaneous formation of zigzag chains at the metal-insulator transition in the β-pyrochlore CsW2O6

## Author(s): Hirai, Daigorou; Bremholm, Martin; Allred, Jared M.; Krizan, Jason; Schoop, Leslie M.; et al

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 Abstract: A paramagnetic metal to nonmagnetic insulator transition at T MIT=210 K is reported for the β-pyrochlore oxide CsW 2O6, accompanied by a first order structural transition that creates 110 oriented chains in the pyrochlore lattice. Comparison of CsW2O6, which has 1 electron per 2 W sites, to the fully d0 analog CsTaWO6 shows that the transitions are electronically driven. Corefinement of high resolution synchrotron x-ray and neutron diffraction data shows that the structural distortion that creates the W chains cannot be attributed to simple charge or orbital ordering. Density functional theory calculations suggest that the phase transition is driven by a sharply peaked electronic density of states near the Fermi energy in the cubic β-pyrochlore phase. A further electronic instability is required to create the insulating ground state. © 2013 American Physical Society. Publication Date: Apr-2013 Electronic Publication Date: 16-Apr-2013 Citation: Hirai, Daigorou, Bremholm, Martin, Allred, Jared M., Krizan, Jason, Schoop, Leslie M., Huang, Qing, Tao, Jing, Cava, Robert J. (2013). Spontaneous Formation of Zigzag Chains at the Metal-Insulator Transition in the -Pyrochlore. Physical Review Letters, 110 (16), 10.1103/PhysRevLett.110.166402 DOI: doi:10.1103/PhysRevLett.110.166402 ISSN: 0031-9007 EISSN: 1079-7114 Pages: 110.16:166402-1 - 166402-5 Type of Material: Journal Article Journal/Proceeding Title: Physical Review Letters Version: Final published version. Article is made available in OAR by the publisher's permission or policy. Notes: Physical Review Letters. Volume 110, Issue 16, 16 April 2013, Article number 166402.

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