Electronic structure of the K<inf>3</inf>Bi<inf>2</inf> metallic phase

Pere Alemany, Miquel Llunell, Enric Canadell

    Research output: Contribution to journalArticleResearchpeer-review

    6 Citations (Scopus)

    Abstract

    The electronic structure of K3Bi2 is discussed on the basis of first-principles DFT calculations. It is shown that the dimers are formally (Bi2)3-, even though this might seem to be in contradiction with the metallic character of the salt. The apparent puzzle is explained by the sizable participation of the K levels in the bonding. © 2005 American Chemical Society.
    Original languageEnglish
    Pages (from-to)1644-1646
    JournalInorganic Chemistry
    Volume44
    DOIs
    Publication statusPublished - 21 Mar 2005

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