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• W3093599566 endingPage "065502" @default.
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• W3093599566 abstract "Abstract We have used ab initio density functional theory to study electronic, mechanical, phononic, and superconducting properties of Li 2 M Si 2 ( M = Ir, Rh), which has recently been produced as a new type of transition metal–based ternary compound in the trigonal structure (Horigane et al 2019 New J. Phys. 21 093056). The calculated electronic band structure and the density of states indicate that the Li 2 IrSi 2 and Li 2 RhSi 2 compounds are in metallic character. Mechanical properties such as elastic constants, bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, and Debye temperature were calculated for these compounds. The calculated results suggest that the compounds are mechanically stable and behave in a ductile manner. The phonon spectra have no imaginary frequency, which proves that these compounds are dynamically stable. Electron–phonon coupling parameters confirm that they are weak–coupling superconductors. Although the influence of spin–orbit coupling in superconductivity is not significant for these compounds, it has a very small influence on electronic structure for Li 2 IrSi 2 . The calculated critical temperature ( <?CDATA ${T}_{mathrm{c}}^{{mu }^{star }=0.11}$?> <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline overflow=scroll> <mml:msubsup> <mml:mrow> <mml:mi>T</mml:mi> </mml:mrow> <mml:mrow> <mml:mi mathvariant=normal>c</mml:mi> </mml:mrow> <mml:mrow> <mml:msup> <mml:mrow> <mml:mi>μ</mml:mi> </mml:mrow> <mml:mrow> <mml:mo>⋆</mml:mo> </mml:mrow> </mml:msup> <mml:mo>=</mml:mo> <mml:mn>0.11</mml:mn> </mml:mrow> </mml:msubsup> </mml:math> ) values of 3.29 K for Li 2 IrSi 2 and 2.82 K for Li 2 RhSi 2 agree well with experimental estimates." @default.
• W3093599566 created "2020-10-29" @default.
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• W3093599566 date "2020-11-11" @default.
• W3093599566 modified "2023-09-25" @default.
• W3093599566 title "Electronic, phononic and superconducting properties of trigonal Li₂ MSi₂ (M = Ir, Rh)" @default.
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• W3093599566 doi "https://doi.org/10.1088/1361-648x/abc405" @default.
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