Electronic structures of Laves phase compounds |
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Authors: | Setsuro Asano Shoji Ishida |
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Institution: | College of Arts and Sciences, The University of Tokyo, Tokyo 153, Japan a Department of Physics, Faculty of Science, Kagoshima University, Kagoshima 890, Japan |
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Abstract: | The electronic structures of Laves phase compounds AB2 (A = Y, Zr, Nb; B = Cr, Mn, Co, Ni) were investigated systematically by the LMTO method within the framework of the LSD approximation. Comparing the calculated total energy for hypothetical para-, ferro-, and antiferromagnetic state with the C14 and the C15 structure, the theoretical predictions are in good agreement with the experiments concerning the stability of the crystal structure and the magnetism. The magnetic stability critically depends upon the change of the lattice spacing, which leads to the colorful behaviors of the magnetism in Fe Laves phase compounds and the anomalous volume change in the antiferromagnetic state of YMn2. |
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