Ab initio investigation of electronic structure and optical properties of IrSn4

Abstract

We have examined the electronic structure and optical properties of intermetallic IrSn₄ for three polymorphic modifications, α-IrSn₄, β-IrSn₄, and γ-IrSn₄, utilizing the first-principles PAW-PBEsol-GGA and FP-LAPW-LSDA methods. The obtained electronic structure data reveal clear-cut differences between α-IrSn₄ and the remaining morphs. This observation may be used to explain the appearance of superconductivity in β-IrSn₄, and also provides reasonable grounds to suspect eventual superconductivity in γ-IrSn₄. Therefore, it is highly desirable to carry out extended measurements on γ-IrSn₄ at lower temperatures.