title: Electronic Band Structure Study of the Transport Properties of the Intermetallic Compounds ZrRuP and ZrRuSi.
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 Zr(4+)(RuP)(4)(-). This picture provides simple explanations for why both h-ZrRuP and o-ZrRuP have low N(E(f)) 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 T(c) than does o-ZrRuP.
authors.affiliation: Institut de Ciencia de Materials de Barcelona (CSIC), 08193 Campus de la UAB, Bellaterra, Spain.
authors.forename: Dong-Kyun
authors.initials: DK
authors.lastname: Seo
authors.forename: Jingqing
authors.initials: J
authors.lastname: Ren
authors.forename: Myung-Hwan
authors.initials: MH
authors.lastname: Whangbo
authors.forename: Enric
authors.initials: E
authors.lastname: Canadell