First principles investigations on physical properties and phonon-mediated superconductivity in CsTaC
Muhammad H. Bakar A. Afaq A. Shalenov E.O. Ali H.E.
January 2026Elsevier Ltd
Radiation Physics and Chemistry
2026#238
Nowadays, Heusler alloys are considered the most promising materials for technological applications. In this work, different physical properties like structural, elastic, electronic, optical, thermodynamic and phonon-mediated superconductivity of CsTaC half Heusler alloy are investigated comprehensively. A face centered cubic structure is relaxed to get the ground state properties. The structural stability has been confirmed by energy-volume optimization, elastic constant criteria, positive phonon frequencies and thermodynamic parameters. The electronic band structure and density of states confirm the metallic nature with slight variation in density of states at the Fermi level. The optical analysis predicts its activeness at low energy ranges from 1 eV to 3 eV. It is proved to be conventional superconductor by phonon-mediated superconducting investigations. It follows the Eliashberg theory and give the electron-phonon coupling constant, λ = 0.56. The mode resolved analysis of the Eliashberg spectral function is presented for the very first time for any Heusler alloy, confirming the 71% contribution from the low frequency acoustic and remaining 29% from high frequency optical phonon modes to total λ. The low value of superconducting transition temperature, Tc, 0.92 and 4.11 at upper bound proves its conventional superconducting nature.
Band structures , Elastic moduli , Electron-phonon interactions , Heuslers , Phonon , Superconducting properties , Thermodynamic properties
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Centre of Excellence in Solid State Physics, University of the Punjab Lahore 54000, Pakistan
School of Materials Science and Engineering, Zhejiang Sci-Tech University, Hangzhou 310018, China
Department of General Physics, Satbayev University, Almaty, 050013, Kazakhstan
Department of Physics, College of Science, King Khalid University, Abha, 61413, Saudi Arabia
Centre of Excellence in Solid State Physics
School of Materials Science and Engineering
Department of General Physics
Department of Physics
10 лет помогаем публиковать статьи Международный издатель
Книга Публикация научной статьи Волощук 2026 Book Publication of a scientific article 2026