First-principles calculations of physical properties and superconductivity of orthorhombic ScRuSi and ZrRhSi
Uzunok, HY; Bagci, S; Karaca, E; et al.Tütüncü, HM; Srivastava, GP
Date: 22 October 2020
Journal
Physical Review B
Publisher
American Physical Society
Publisher DOI
Abstract
We have performed ab initio pseudopotential calculations of the structural, electronic, elastic, mechanical, vibrational, electron-phonon interaction, and superconducting properties of ScRuSi and ZrRhSi. An assessment of their elastic and mechanical properties reveals that ScRuSi is a ductile compound, while ZrRhSi is a brittle compound. ...
We have performed ab initio pseudopotential calculations of the structural, electronic, elastic, mechanical, vibrational, electron-phonon interaction, and superconducting properties of ScRuSi and ZrRhSi. An assessment of their elastic and mechanical properties reveals that ScRuSi is a ductile compound, while ZrRhSi is a brittle compound. For both compounds electronic energy bands in the vicinity of the Fermi level originate from the d states of transition-metal atoms. The Eliashberg spectral function reveals that low-frequency phonon modes due to coupled motions of transition-metal atoms are more involved in the process of scattering of electrons than the high-frequency modes due to the vibrations of Si atoms. The average electron-phonon coupling parameter is calculated to be 0.54 for ScRuSi and 0.84 for ZrRhSi from the integration of the Eliashberg spectral function. It is found that the relatively weaker electron-phonon interaction in ScRuSi makes its superconducting transition temperature value (Tc=3.23 K) considerably lower than that of ZrRhSi (Tc=10.45 K).
Physics and Astronomy
Faculty of Environment, Science and Economy
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