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

Jun-Hyung Cho, Matthias Scheffler

Research output: Contribution to journalArticle

74 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)10685-10689
Number of pages5
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume53
Issue number16
DOIs
StatePublished - 1996 Jan 1

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Ground state
pseudopotentials
Transition metals
plane waves
Magnetic moments
approximation
Lattice constants
Magnetic properties
Elastic moduli
transition metals
magnetic metals
gradients
ground state
Electrons
bulk modulus
norms
magnetic moments
Experiments
magnetic properties
valence

Cite this

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abstract = "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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Ab initio pseudopotential study of Fe, Co, and Ni employing the spin-polarized LAPW approach. / Cho, Jun-Hyung; Scheffler, Matthias.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 53, No. 16, 01.01.1996, p. 10685-10689.

Research output: Contribution to journalArticle

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