四面体键合三元化合物中的键、带和带隙：V族孤对的作用
Bonds, bands, and bandgaps in tetrahedrally bonded ternary compounds: the role of group V Lone Pairs
摘要：
一类有趣的四面体配位三元化合物由于其作为良好热电体的潜力而引起了相当大的兴趣。这些化合物表示为I $_3$-V-VI $_4$，含有三个单价-I（Cu，Ag），一个名义上的五价-V（P，As，Sb，Bi）和四个六价-VI（S，Se，Te）原子;并且可以看作是II-VI族锌钛矿或纤锌矿半导体的三元衍生物，通过从（II-VI）的四个晶胞开始并用三个I型原子和一个V型原子代替四个II型原子而获得。在试图理解它们的电子结构和输运性质时，出现了一些基本问题：V原子是否确实是五价的，如果不是，这些化合物如何成为半导体，V孤对电子在带隙起源中的作用是什么，以及价带最大值和导带最小值附近的状态的一般特征是什么。我们用从头计算（用局域和非局域交换关联势的密度泛函方法）回答了其中的一些问题。
英文摘要：
An interesting class of tetrahedrally coordinated ternary compounds have attracted considerable interest because of their potential as good thermoelectrics. These compounds, denoted as I$_3$-V-VI$_4$, contain three monovalent-I (Cu, Ag), one nominally pentavalent-V (P, As, Sb, Bi), and four hexavalent-VI (S, Se, Te) atoms; and can be visualized as ternary derivatives of the II-VI zincblende or wurtzite semiconductors, obtained by starting from four unit cells of (II-VI) and replacing four type II atoms by three type I and one type V atoms. In trying to understand their electronic structures and transport properties, some fundamental questions arise: whether V atoms are indeed pentavalent and if not how do these compounds become semiconductors, what is the role of V lone pair electrons in the origin of band gaps, and what are the general characteristics of states near the valence band maxima and the conduction band minima. We answer some of these questions using ab initio calculations (density functional methods with both local and nonlocal exchange-correlation potential).
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