The determination of band masses and deformation potentials in white tin from an orthogonalized plane wave pseudopotential model

Abstract

A method for calculating band masses. using an orthogonalized plane wave (OPW) formalism and taking into account the energy dependence of the pseudopotential form factors, is derived. This is applied to white tin; the results prove to be sensitive only to the energy dependence of the lowest form factor. Deformation potentials for various orbits have been calculated; they are found to be quite anisotropic over the Fermi surface.On etablit une methode pour le calcul des masses de bandes qui utilise un formalisme OPW et qui tlent compte de la variation des facteurs de forme du pseudo-potentiel en fonction de I'energie. Cette rnethode est appliquee a I'etain blanc; les resultats apparaissent sensibles uniquement a la variation du plus bas facteur de forme en fonction de l'energie. Des potentiels de deformation ont ete calcules pour differentes orbites, et on trouve qu'ils sont fortement anisotropes sur l'etendue de la surface de Fermi.[Traduit par le journal]Can. J. Phys.. 1040(1980)Introduction various calculations. He noted that the energy The dynamical properties of electron quasiparticle dependence of the one-electron potential Parameters excitations in a metal are affected by both electron-had been ignored in earlier calculations of band phonon and electron-electron interactions. The masses.the augmented plane wave (APW) quasi-particle cyclotron effective mass IH,,, which is method, he calculated values of m, for a number of determined from experiment can be expressed in orbits in tin taking into account the energy depenterms of a 'bare' band mass n z b , and renormalization dence of a,, the logarithmic derivatives of the I-deparameters A,, and A,,, referring to electron-phonon pendent radial function of the muffin-tin potential at and electron-electron interactions, respectively, as the muffin-tin radius; the are the Parameters describing the Fermi surface in the APW formalism. nzexp = In,o