Ab initio analysis of MxLa1−xB6 as a solar radiation shielding material

Abstract

The optical properties and solid solubility of La atoms substituted with another atom were comprehensively investigated using ab initio calculations to improve the optical properties of LaB6. The results confirm that f electrons have little effect on optical properties at low energy, and PrxLa1−xB6, NdxLa1−xB6, SmxLa1−xB6, and GdxLa1−xB6 exhibit comparable optical properties. In addition, monovalent and divalent atoms are relatively easy to form solid solutions with LaB6. In actual applications, as solar radiation shielding materials, SrLa5B36 and EuLa4B30 exhibit satisfactory optical properties, combining transparency in visible light with absorption properties in near-infrared light.