Electronic structure of the layered compounds K[SnSb], K[SnAs] and Sr[Sn2As2]
Electronic structure of the layered compounds K[SnSb], K[SnAs] and Sr[Sn2As2]
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层状化合物K[SnSb]、K[SnAs]和Sr[Sn2As2]的电子结构
DOI：
10.1016/0022-4596(92)90013-l
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发表时间：
1992
期刊：
影响因子：
--
通讯作者：
J. Kübler
中科院分区：
文献类型：
--
作者：
P. Schmidt;Dagmar Stahl;B. Eisenmann;R. Kniep;V. Eyert;J. Kübler
在局域近似下，用自洽密度泛函方法研究了K[SnAs]、K[SnSb]和Sr[Sn2As2]的电子能带结构、态密度和电子电荷密度分布。价带和导带由一个带隙隔开，在一种情况下，带隙(sr[Sn2As2])几乎为零。完全占据的价带可以被识别为锡、砷和锑的主带和类p带。这些结果表明，碱原子和碱土原子形成了阳离子亚结构。锡原子和As/Sb原子形成共价和带负电的层状结构。讨论了Zintl概念与计算的能带结构之间的关系。
The electronic band structure, the density of states, and the electronic charge density distribution of K[SnAs], K[SnSb], and Sr[Sn2As2] are studied by means of self-consistent density-functional calculations in the local approximation. The valence bands and the conduction bands are separated by a band gap which in one case (Sr[Sn2As2]) is nearly zero. The fully occupied valence bands can be identified ass- andp-like bands of Sn, As, and Sb. These results indicate that the alkali and alkaline earth atoms form a cationic substructure. The Sn and As/Sb atoms form covalent and negatively charged layer structures. The correlations between the Zintl concept and the calculated band structures are discussed.