Ab initio investigation of electronic structure and optical properties of IrSn4
Thi Ly Mai1,2, Vinh Hung Tran3
1Simulation in Materials Science Research Group, Science and Technology Advanced Institute, Van Lang University Ho Chi Minh City Vietnam maithily@vlu.edu.vn.
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.
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