半赫斯勒化合物和硫族铋体系中间隙形成的物理学

S. Mahanti, P. Larson, M. Kanatzidis
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引用次数: 0

摘要

利用基于密度泛函理论的第一性原理电子结构计算,我们讨论了不同类型的窄间隙半导体中形成能隙的原因,这些半导体要么是好的,要么是有前途的热电材料。我们发现在半heusler化合物如ZrNiSn和YNiSb中,Ni原子通过局部对称破缺和杂化在间隙形成中起积极作用。在最著名的室温热电材料Bi/sub 2/Te/sub 3/中,细微的间隙结构是由Bi p和Te p带的自旋轨道相互作用和杂化决定的。在其他Bi硫族化合物和含有Bi和Te的复杂三元体系中,自旋轨道相互作用似乎不起重要作用。我们讨论了造成这种差异的可能原因。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Physics of the gap formation in half-Heusler compounds and bismuth chalcogenide systems
Using first principles electronic structure calculations based on the density functional theory, we discuss the reasons behind the formation of energy gaps in different classes of narrow-gap semiconductors which are either good or promising thermoelectrics. We find that in half-Heusler compounds such as ZrNiSn and YNiSb, the Ni atoms take active role in the gap formation, both through local symmetry breaking and hybridization. In Bi/sub 2/Te/sub 3/, the best known room temperature thermoelectric, the subtle gap structure is determined by both spin-orbit interaction and hybridization of Bi p and Te p bands. In other Bi chalcogenides and complex ternary systems containing Bi and Te, it appears that spin-orbit interaction does not play as important a role. We discuss possible reasons for this difference.
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