Unusual electronic state of Sn in AgSnSe2

Y. Naijo, K. Hada, T. Furukawa, T. Itou, T. Ueno, K. Kobayashi, I. I. Mazin, H. O. Jeschke, J. Akimitsu

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    1 Citation (Scopus)

    Abstract

    AgSnSe2, by formal electron count, should have Sn in a highly unusual 3+ valence state and was therefore suggested to be a valence-skipping compound with potential for negative-U centers and local electron pairing. It has been proposed that the latter may be the mechanism beyond seemingly conventional superconductivity in this compound. We report NMR measurements and first-principles calculations that agree with each other perfectly, and both indicate that valence skipping does not take place and the highly unusual Sn3+ state is realized instead, likely because of geometrical constraint prohibiting a breathing distortion that could screen the on-site Coulomb repulsion.

    Original languageEnglish
    Article number075134
    JournalPhysical Review B
    Volume101
    Issue number7
    DOIs
    Publication statusPublished - Feb 15 2020

    ASJC Scopus subject areas

    • Electronic, Optical and Magnetic Materials
    • Condensed Matter Physics

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