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Home > Issues > Volume 12 (2007) > No.2(pp.53-92)

Correlation between Structures and Magnetism in Iron: Ferromagnetism and Antiferromagnetism

Journal of Magnetics, Volume 12, Number 2, 30 Jun 2007, Pages 68-71
Dong-Kook Lee(Department of Physics, University of Ulsan), Soon-Cheol Hong* (Department of Physics, University of Ulsan)
Abstract
Even a pure bulk Fe has a complicated magnetic phase and its magnetism is still needed to be clarified. In this study we investigated the magnetism of bcc and fcc bulk Fe with total energy calculations as functions of atomic volume. The full-potential linearized augmented plane wave method was adopted within a generalized gradient approximation. The ground state of bulk Fe is confirmed to be of ferromagnetic (FM) bcc. For fcc structured Fe an antiferromagnetic (AFM) state is more stable compared to FM states which exist as low spin and high spin states. The stable AFM states were found to accompany a tetragonal distortion, while the FM states remained in a cubic symmetry. At an expanded lattice constant a high spin FM state was calculated to be able to be stabilized with significant enhanced magnetic moment compared to the value of the ground state, bcc FM.
Keywords: electronic structure; magnetism; iron; density functional theory
DOI: 10.4283/JMAG.2007.12.2.68
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