Electronic band structure and structural stability of LaBiPt - art. no. 125115

The electronic structure and structural stability of LaBiPt are studied by using relativistic local-density energy band calculations. Total-energy cal culations for three different atomic configurations within the MeAgAs-type crystal structure show that the Pt atom is definitely on a unique site. For the stable configuration, LaBiPt is semimetallic with hole and electron ca rrier concentrations of 10(-4) e. Calculated hole Fermi surfaces have nearl y a cubic shape, whose cross sections and their field-angle dependence are in good agreement with recently observed Shubnikov-de Haas result. LaBiPt b ecomes a zero-gap semiconductor without the spin-orbit coupling, indicating that LaBiPt is a spin-orbit induced semimetal. The semimetallic nature ori ginates mostly in BiPt and may be inherent in wider material systems like R BiPt with rare-earth elements R.