假设的FrAu：B2化合物中的异常值
Hypothetical FrAu: An outlier in the B2 compounds
摘要：
碱金属（Rb和Cs）和金（Au）的有序合金具有B2（CsCl型）结构，并显示出半导体性质，与金属成分无关。<$（Fr）被归类为碱金属，并且预期与Au形成B2结构。然而，由于Fr原子的半衰期只有几十分钟，很难通过实验合成这种化合物。本文利用第一性原理方法研究了B2结构的FrAu的结构和电子性质。在310种B2化合物中，FrAu具有相对大的晶格常数和相对小的体积模量。FrAu的电子和声子能带结构的分布与CsAu的十分相似。我们预测，FrAu是包括的离子化合物之一，以及RbAu和CsAu。
英文摘要：
The ordered alloys of alkali metals (Rb and Cs) and gold (Au) have the B2 (CsCl-type) structure and show a semiconducting property, irrespective to the metallic constituents. Francium (Fr) is classed as an alkali metal and is expected to form the B2 structure with Au. However, it is difficult to synthesize such a compound experimentally due to a half-life of a few ten minutes in the Fr atom. In this paper, by using the first-principles method, we study the structural and electronic properties of FrAu in the B2 structure. The FrAu has a relatively large lattice constant and a relatively small bulk modulus among 310 B2 compounds. The profiles of the electron and phonon band structures of the FrAu are quite similar to those of the CsAu. We predict that the FrAu is included to one of the ionic compounds as well as the RbAu and CsAu.
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