Electronic structure and structural properties of spinel compound CuIr2S4
Electronic structure and structural properties of spinel compound CuIr2S4
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尖晶石化合物CuIr2S4的电子结构及结构性质
DOI：
10.1016/j.jmmm.2003.11.168
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发表时间：
2004
期刊：
影响因子：
--
通讯作者：
N. Hamada
中科院分区：
文献类型：
--
作者：
K. Betsuyaku;H. Ishibashi;A. Yanase;N. Hamada
我们对尖晶石型化合物CuIr_2S_4进行了FLAPW电子结构计算。刚好低于费米能的高态密度表明高温立方相的不稳定性。在费米能级附近存在简并度为24倍的特征鞍点。结果表明，三斜畸变稳定了电子态，提高了简并度。
We have carried out an FLAPW electronic structure calculation for the spinel compound CuIr2S4. High density of states just below the Fermi energy indicates the instability of the high-temperature cubic phase. There are characteristic saddle points with 24 times degeneracy near the Fermi energy. It is concluded that the triclinic distortion stabilizes the electronic state with lifting the degeneracy.