Electronic structure, phonon spectra, and anisotropy of electron–phonon interaction in scandium

Abstract

AbstractThe anisotropy of transport function, electronic structure, Fermi surface, phonon spectra, electron–phonon spectral function, orbital dependence of the cyclotron masses, and extremal cross sections of the Fermi surface of Sc were investigated from first principles using the full potential linear muffin‐tin orbital method. The calculations of the dynamic matrix were carried out within the framework of the linear response theory. A good agreement with experimental data of phonon spectra, electrical resistivity, cyclotron masses, and extremal cross sections of the Fermi surface in high symmetry directions was achieved.