Hypothetical FrAu: An outlier in the B2 compounds

TL;DR

This study uses first-principles calculations to predict the structural and electronic properties of the hypothetical FrAu compound with B2 structure, suggesting it is an ionic compound similar to RbAu and CsAu.

Contribution

First-principles analysis of FrAu predicts its structural and electronic properties, filling a gap due to experimental synthesis challenges.

Findings

FrAu has a large lattice constant and small bulk modulus among B2 compounds.

Electron and phonon band structures of FrAu resemble those of CsAu.

FrAu is predicted to be an ionic compound like RbAu and CsAu.

Abstract

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.