Relation between electronic structure and T/sub c/ in binary and ternary molybdenum chalcogenides
Relation between electronic structure and T/sub c/ in binary and ternary molybdenum chalcogenides
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二元和三元钼硫属化物中电子结构与T/sub c/的关系
DOI：
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发表时间：
1977
期刊：
影响因子：
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通讯作者：
D. Bullett
中科院分区：
文献类型：
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作者：
D. Bullett
用定域轨道方法计算了Chevrel相钼硫族化合物的电子结构。由于三元成分引入的晶格畸变，费米能处的态密度N（E/subF/）敏感地依赖于团簇间相互作用的修改。在Mo/sub 6/S/sub 8/、PbMo/sub 6/S/sub 8/、Mo/sub 6/Se/sub 8/和PbMo/sub 6/Se/sub 8/中计算的N（E/sub F/）值分别为0.5、1.7、1.1和0.9态/（自旋Mo原子eV），并且显示出与T/sub c/的强相关性。接近E/sub F/的态被强限制在Mo/sub 6/八面体中。
Localized orbital calculations are presented for the electronic structure of Chevrel-phase molybdenum chalcogenides. Densities of states at the Fermi energy, N (E/sub F/), are found to depend sensitively on the modification in intercluster interactions because of lattice distortions introduced by the ternary component. Calculated N (E/sub F/) values in Mo/sub 6/S/sub 8/, PbMo/sub 6/S/sub 8/, Mo/sub 6/Se/sub 8/, and PbMo/sub 6/Se/sub 8/ are 0.5, 1.7, 1.1, and 0.9 states/(spin-Mo-atom eV), respectively, and show a strong correlation with T/sub c/. States near to E/sub F/ are strongly confined within Mo/sub 6/ octahedra.