Insight into the insulator-to-metal transition in ruthenium A<sub>2</sub>Ru<sub>2</sub>O<sub>7</sub> pyrochlores

ORAL

Abstract

The study of insulator-to-metal transitions (IMT) is of interest from the viewpoint of fundamental understanding of the underlying physics, and that materials at such a brink often can be harnessed for useful functionality. Here, using first principle calculations, we study the role of disorder, in the form of cation off-centering, on the compositionally-controlled IMT in the oxide pyrochlore (Pr1−xBix)2Ru2O7. Our results suggest the combination of primary and secondary (due to size) electronic effects of the lone pair-driven incoherent cation displacements are responsible for the metallic state of pyrochlores with Bi substitution.

*Support from Army Research Office under grant no. W911NF-15-1-0017.

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Presenters

  • Danilo Puggioni

    • Department of Materials Science and Engineering, Northwestern University
    • Materials Science and Engineering, Northwestern University
    • Northwestern University

Authors

  • Danilo Puggioni

    • Department of Materials Science and Engineering, Northwestern University
    • Materials Science and Engineering, Northwestern University
    • Northwestern University

  • Geneva Laurita

    • Department of Chemistry and Biochemistry, Bates College

  • Ram Seshadri

    • University of California, Santa Barbara
    • Materials Department and Materials Research Laboratory, University of California
    • Materials Research Laboratory and Materials Department, University of California, Santa Barbara

  • James Rondinelli

    • Northwestern University
    • Department of Materials Science and Engineering, Northwestern University
    • Materials Science and Engineering, Northwestern University
    • Deparment of Materials Science and Engineering, Northwestern University