Electronic Band Structure Study of the Transport Properties of the Intermetallic Compounds ZrRuP and ZrRuSi

Dong Kyun Seo, Jingqing Ren, Myung Hwan Whangbo, Enric Canadell

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Electrical properties of the intermetallic superconductors h-ZrRuP, o-ZrRuP, and h-ZrRuSi were examined by calculating their electronic structures on the basis of the extended Hückel tight-binding method. To a first approximation, the electronic structure of ZrRuP is well described in terms of the oxidation state Zr4+(RuP)4-. This picture provides simple explanations for why both h-ZrRuP and o-ZrRuP have low N(Ef) values and why h-ZrRuP has a nearly half-filled one-dimensional (1D) band dispersive along the c direction. A charge density wave instability associated with such a 1D band probably causes a c-axis doubling structural distortion in h-HfRuAs and h-TiRuAs. We discussed probable reasons for why the intermetallic phases with the c-axis doubling distortion are not superconductors and why h-ZrRuP has a higher Tc than does o-ZrRuP.

Original languageEnglish
Pages (from-to)6058-6063
Number of pages6
JournalInorganic Chemistry
Issue number26
Publication statusPublished - Dec 1 1997


ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

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