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Calculated Electronic Structure and Hyperfine Interactions on γ′Fe 4 Z (Z N, C)
Author(s) -
Kong Yong,
Zhou Rongjie,
Li Fashen
Publication year - 1995
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221920110
Subject(s) - hyperfine structure , atom (system on chip) , atomic physics , magnetic moment , fermi contact interaction , chemistry , electronic structure , electron , crystallography , condensed matter physics , physics , quantum mechanics , computer science , embedded system
The spin‐polarized linear muffin‐tin orbital (LMTO) method is used to calculate the electronic energy bands of γ′‐Fe 4 Z (Z = N, C) and to study the hyperfine interactions in Fe 4 Z. In comparison with the effect of N atoms, the C atom enhances the itineracy of electrons and then in turn prevents the exchange splitting. The C atom brings about a larger charge transfer among the atoms in the unit cell. The results show that the interaction between the Z and the nearest Fe atoms (Fe II ) is stronger than that between the Z and the next‐nearest Fe atoms (Fe II ). According to the calculated Fermi contact hyperfine magnetic field ( H FC ), the proportionality constant between the core contribution of H FC and the local magnetic moment of the atom is evaluated as ≈ 13 T/μ B . The calculated values of H FC and the Mössbauer isomer shift (IS) indicate that the Fe I Fe II and FeZ interactions strongly depend on the Z atom. The results of H hf and IS are qualitatively in agreement with the experimental results.