Abstract
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 language | English (US) |
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Pages (from-to) | 6058-6063 |
Number of pages | 6 |
Journal | Inorganic chemistry |
Volume | 36 |
Issue number | 26 |
DOIs | |
State | Published - 1997 |
Externally published | Yes |
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Inorganic Chemistry