A first-principles theory of magnetocrystalline anisotropy in metals based on a relativistic spin-polarized multiple scattering theory is discussed. The theory is illustrated with a calculation of the anisotropy of iron on a tetragonal lattice. It is shown that the theory predicts a flip in the easy axis of magnetization as a function of axial ratio. The mechanism for this is investigated. Numerical difficulties involved in this calculation are discussed.
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Strange et al. (1989) studied this question.
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