Fermi surface and electronic density of states of molybdenum

Abstract

The electronic energy-band structure of molybdenum has been calculated by means of the relativistic augmented-plane-wave method applied to the overlapping charge-density model. Full Slater exchange was employed. Calculations of extremal calipers, extremal cross-sectional areas, and cyclotron effective masses for the magnetic field along symmetry directions are reported and compared with experimental data where available. Comparison of the theoretical and experimental cyclotron-mass data indicate an anisotropic electron-phonon mass enhancement of approximately 0.33, which is smaller than the McMillan value of 0.41.