ハーフメタルの熱電特性と電子構造の解明

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概要

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• Electronic structures and magnetic structures of one of half metal material, Sr_2FeMoO_6 were studied using the ab initio calculation of molecular orbital method and they were compared with the experimental results. As for calculation, magnetic structures drastically changed with the position of oxygen atom. The Crystal 98 and the DV-Xα were used to find out a total energy by the former and covalent bonding by the latter. Furthermore, the substance was explained in terms of ferrimagnetic with Fe, 3.866µ_B and Mo, -0.408µ_B which were similar to the experimental values of 3.9µ_B and -0.37µ_B. Seebeck coefficient was 0.010-0.015mV/K and electrical resistivity, the order of 10^<-4>Ωm and the thermal conductivity was 2 to 3 W/m·K according to our experiment. Sr_2FeMoO_6 indicated to be metallic increasing with temperature, which agreed with electronic structure of down spin crossing the Fermi energy level and without energy gap.

• 湘南工科大学の論文
• 2005-03-18

著者

• 湯藤 幸男

  県立三崎水産高校

• 杉原 淳

  マテリアル工学科

関連論文

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