Pressure effects on the electronic structure and superconductivity of (TaNb)\(_{0.67}\)(HfZrTi)\(_{0.33}\) high entropy alloy

• Published in: arXiv.org 2019-10
• Main Authors: Jasiewicz, K, Wiendlocha, B, Górnicka, K, Gofryk, K, Gazda, M, Klimczuk, T, Tobola, J
• Format: Article
• Language: English
• Subjects: Approximation; Coherent potential approximation; Computer simulation; Coupling; Electron phonon interactions; Electronic structure; Electrons; High entropy alloys; Parameters; Phonons; Pressure effects; Specific heat; Superconductivity
• ISSN: 2331-8422
• DOI: 10.48550/arxiv.1910.08312

Effects of pressure on the electronic structure, electron-phonon interaction, and superconductivity of the high entropy alloy (TaNb)\(_{0.67}\)(HfZrTi)\(_{0.33}\) are studied in the pressure range 0 - 100 GPa. The electronic structure is calculated using the Korringa-Kohn-Rostoker method with the coherent potential approximation. Effects of pressure on the lattice dynamics are simulated using the Debye-Gr\"{u}neisen model and the Gr\"{u}neisen parameter at ambient conditions. In addition, the Debye temperature and Sommerfeld electronic heat capacity coefficient were experimentally determined. The electron-phonon coupling parameter \(\lambda\) is calculated using the McMillan-Hopfield parameters and computed within the rigid muffin tin approximation. We find, that the system undergoes the Lifshitz transition, as one of the bands crosses the Fermi level at elevated pressures. The electron-phonon coupling parameter \(\lambda\) decreases above 10 GPa. The calculated superconducting \(T_c\) increases up to 40 - 50 GPa and, later, is stabilized at the larger value than for the ambient conditions, in agreement with the experimental findings. Our results show that the experimentally observed evolution of \(T_c\) with pressure in (TaNb)\(_{0.67}\)(HfZrTi)\(_{0.33}\) can be well explained by the classical electron-phonon mechanism.