Electronic structure of the intermetallic compoundPt3Sn

Abstract

Using the linear-muffin-tin-orbitals method we have calculated the electronic structure of the transition-metal compound ${\mathrm{Pt}}_3$Sn. The gross features of the energy bands are estimated from a Wigner-Seitz rule, and the detailed behavior is interpreted in terms of the unhybridized bands. The $\mathrm{Pt} 5d$ band is positioned in and hybridizes with a common $\mathrm{sp}$ band formed by $\mathrm{Pt} 6s$ and $6p$ states as well as $\mathrm{Sn} 5p$ states. The Fermi level falls just below the top of the $\mathrm{Pt} 5d$ band and the Fermi surface has one open sheet of $\mathrm{Pt} 5d$ character and three closed sheets originating in the common conduction band. The calculated angular variation of extremal cross sections of the Fermi surface agrees very well with the de Haas-van Alphen data of Jan and Wenger, and thereby provides an interpretation of these measurements.