Ab initio pseudopotential study of Fe, Co, and Ni employing the spin-polarized LAPW approach

Details Ab initio pseudopotential study of Fe, Co, and Ni employing the spin-polarized LAPW approach Ab initio pseudopotential study of Fe, Co, and Ni employing the spin-polarized LAPW approach

1995-10-31

arxiv.org/abs/mtrl-th/9510005v1

Physics

Condensed Matter

Materials Science

RevTeX, 14 pages, 2 figures in uufiles form

Scientific paper

10.1103/PhysRevB.53.10685

The ground-state properties of Fe, Co, and Ni are studied with the linear-augmented-plane-wave (LAPW) method and norm-conserving pseudopotentials. The calculated lattice constant, bulk modulus, and magnetic moment with both the local-spin-density approximation (LSDA) and the generalized gradient approximation (GGA) are in good agreement with those of all-electron calculations, respectively. The GGA results show a substantial improvement over the LSDA results, i.e., better agreement with experiment. The accurate treatment of the nonlinear core-valence exchange and correlation interaction is found to be essential for the determination of the magnetic properties of 3d transition metals. The present study demonstrates the successful application of the LAPW pseudopotential approach to the calculation of ground-state properties of magnetic 3d transition metals.

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