Junya Goto, Takatoshi Kakimoto, Shinpei Fujii and Keiichi Koyama
Graduate School of Science and Engineering, Kagoshima University, Kagoshima 890-0065
First-principles band-structure calculations have been carried out for CoMnSb and MnCoSb, where the Co atom is substituted for Mn(I) and Mn(II) in Mn2Sb, respectively. Among several magnetic structures, a ferromagnetic (F) state and a kind of antiferromagnetic (AF) state only converge. For both magnetic states, the Co atom energetically prefers the Mn(I) site to the Mn(II) site, and the magnetic moments of Co on Mn(I) have a parallel coupling with those of Mn(II). The lattice constant c (a) shrinks (expands) from F to AF states. These are in good agreement with experimental trends. Furthermore, our result shows that the optimization of the ratio c/a (lattice distortion) is crucial to determine a preferable magnetic order and that the optimization of the atomic positions of Mn(II) and Sb is also crucial. [doi:10.2320/jinstmet.JAW201303]
ab-initio calculation, electronic and magnetic structure, cobalt substituted Mn2Sb
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