Bose S.K., Kudrnovsky J., van Schilfgaarde M., Blochl P., Jepsen O., Methfessel M., Paxton A.T., Andersen O.K.
The authors study the electronic structure of ferromagnetic Pd3Fe in ordered and disordered phases using the linear muffin tin orbitals (LMTO) method. The ordered structure is studied in the atomic sphere approximation (ASA) using a basis of s, p, d, and f orbitals and combined correction is included in the calculation. Self-consistent potential parameters from the ordered phase calculation are used in the calculation for the disordered phase which is studied using the LMTO-CPA method developed recently. Calculations for the disordered phase are performed with and without relaxation of the lattice. The relaxed-lattice calculation takes into account, in an approximate way, the possible deviation from the ideal lattice structure due to the difference in the sizes of the constituent atoms. The calculated magnetic moments per Fe and Pd sites in the disordered alloy agrees well with the experimental value. Bloch spectral functions for the disordered phase are briefly discussed. This calculation is the first application of the LMTO-CPA technique to a spin-polarized system.
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