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An ab initio approach to understand the structural, thermophysical, electronic, and optical properties of binary silicide SrSi: A double Weyl semimetal by Suptajoy Barua; B. Rahman Rano; Ishtiaque M. Syed; S.H. Naqib is a Engineering article available to read on EtoBox.

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A large number of hitherto unexplored elastic, thermophysical, acoustic, and optoelectronic properties of a double Weyl semimetal SrSi2 have been investigated in this study. Density functional theory (DFT) based methodology has been employed. Analyses of computed elastic parameters reveal that SrSi2 is a mechanically stable, ductile, moderately machinable, and relatively soft material. The compound is predicted to be dynamically stable and possesses significant metallic bonding. Study of thermophysical properties, namely, Debye temperature, Grüneisen parameter, acoustic parameters, melting temperature, heat capacity, thermal expansion coefficient, and dominant phonon mode is also indicative of soft nature of SrSi2. The electronic band structure calculations without and with spin–orbit coupling disclose semimetallic character with clear Weyl nodes close to the Fermi level. The electronic dispersion is anisotropic as evidenced by nearly flat and linear regions within the Brillouin zone. Optical parameters at different photon energies are investigated. SrSi2 shows excellent nonselective reflection spectrum across an extended range of energy encompassing the visible range implying that

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Author

Suptajoy Barua; B. Rahman Rano; Ishtiaque M. Syed; S.H. Naqib

Publisher

Elsevier BV

Published

2022

Language

EN

Field

Engineering (Physical Sciences)