Comparison of theoretical and experimental magnetization densities of Ni, Pt3Cr, and Pd3Cr

We report theoretical results for the magnetization density and its Fourier components for the materials Ni in the fee structure and Pt3Cr and Pd3Cr in the L1(2) structure, and we present a detailed comparison with the available experimental results and some previous theoretical studies. The calculations were performed using the full-potential linearized-augmented-plane-wave method within the local-spin-density approximation. We find excellent agreement with experiment for Ni regarding the detailed magnetization structure factors, the magnetization density, and the magnetic moment. In agreement with experiment, both Pt3Cr and Pd3Cr are predicted to be ferrimagnetic with the dominant magnetization density centered around the Cr site and a much smaller moment of opposite sign centered around Pt or Pd. We find only fair agreement with experiment for the magnetic structure factors for Pt3Cr and suggest that additional experiments be performed for this material and for Pd3Cr for which there is-no structure factor data. We also present results of a convergence study of the magnetization density as a function of the number of Fourier components included in the reciprocal space summations. We show that underconverged results can lead to a qualitatively incorrect representation of the magnetization charge density. [S0163-1829(98)03838-7].