Self-consistent energy bands and Fermi surface of YZn

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Abstract
Self-consistent calculations of the bandstructure of the CsCl-type intermetallic compound YZn are carried out using the APW method. A one-electron potential is constructed on the basis of the X alpha method, in which the exchange potential is expressed as a constant alpha times the exchange potential for the homogeneous electron gas. According to the prescription of the X alpha method, a calculation is carried out for alpha =0.70, which is close to the values leading to the same total energy of the constitutional atoms as the Hartree-Fock total energy. To investigate the effect of small changes in alpha , the calculation is repeated for the Kohn-Sham value, 2/3, and several additional values of alpha . The validity of each potential is then tested by comparing the predicted Fermi surface with a recent experimental result for the de Haas-van Alphen effect. The calculated results both for the absolute magnitude and the direction dependence of the extremal cross sections of the Fermi surfaces, which are predicted by the potential with the Hartree-Fock and Kohn-Sham values, agree well with the experimental result. Moreover, a better agreement between theory and experiment is achieved by using the potential with alpha =0.60.