Аннотация:
Using ab initio technique the physical properties of ScIr2 superconductor have been investigated with Tc-1.03 K with a MgCu2-type structure. We have carried out the plane- wave pseudopotential approach within the framework of the first-principles density functional theory (DFT) implemented within the CASTEP code. The calculated structural parameters confirm a good agreement with the experimental and other theoretical results. Using the Voigt-Reuss-Hill (VRH) averaging scheme the most important elastic properties including the bulk modulus B, shear modulus G, Young's modulus E and Poisson's ratio ν of ScIr2 are determined. At ambient condition, the values of Cauchy pressure and Pugh's ratio exhibit ductile nature of ScIr2. The electronic and optical properties of ScIr2 were investigated for the first time. The electronic band structure reveals metallic conductivity and the major contribution comes from Ir-5d states. In the ultraviolet region the reflectivity is high up to 50 eV as evident from the reflectivity spectrum.
\RBibitem{ChoSah19}
\by Uttam~Kumar~Chowdhury, Tapas~Chandra~Saha
\paper An \emph{ab-initio} investigation: the physical properties of ScIr$_{2}$ superconductor
\jour Физика твердого тела
\yr 2019
\vol 61
\issue 4
\pages 659
\mathnet{http://mi.mathnet.ru/ftt8848}
\crossref{https://doi.org/10.21883/FTT.2019.04.47408.332}
\elib{https://elibrary.ru/item.asp?id=37645607}
\transl
\jour Phys. Solid State
\yr 2019
\vol 61
\issue 4
\pages 530--536
\crossref{https://doi.org/10.1134/S1063783419040310}
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https://www.mathnet.ru/rus/ftt8848
https://www.mathnet.ru/rus/ftt/v61/i4/p659
Эта публикация цитируется в следующих 3 статьяx:
Zhengyan Zhu, Yuxiang Wu, Shengtai Fan, Yiliang Fan, Yiwen Li, Yongze Ye, Xiyu Zhu, Haijun Zhang, Hai-Hu Wen, “Anomalous properties in normal and superconducting states of Sc2Ir4-xSix due to flat band effect driven by spin-orbit coupling”, Commun Mater, 5:1 (2024)
Karolina Górnicka, Michał J. Winiarski, Dorota I. Walicka, Tomasz Klimczuk, “Superconductivity in a breathing kagome metals ROs2 (R = Sc, Y, Lu)”, Sci Rep, 13:1 (2023)
Huseyin Yasin UZUNOK, “The Effect of Spin-Orbit Interaction On Structural and Electronic Properties of ScIr2”, Sakarya University Journal of Science, 24:2 (2020), 406