Band Structure, Fermi Surface, and Knight Shift of Indium Metal

Abstract

The orthogonalized-plane-wave (OPW) method has been applied to calculate the energy levels at several symmetry points in the Brillouin zone in indium metal. The calculated energy values were utilized to obtain parameters for the pseudopotential interpolation scheme. Using these parameters, a number of dimensions of the second- and third-zone Fermi surface were calculated and compared with experimental results from de Haas-van Alphen and magnetoacoustic measurements. The calculated Fermi surface qualitatively resembled that expected from the nearly-free-electron approximation. There were, however, differences in detail which brought the theoretical results into better agreement with experiment. The effect of spin-orbit interaction on the band structure was found to be small. The conduction-electron wave functions were calculated at a number of points on the Fermi surface using the OPW method. These wave functions were used to calculate the isotropic Knight shift, which was found to be 0.81%, in good agreement with experiment.