Atomic, electronic, and superconducting properties of Zr$_2$Ir compound

C. Tayran; M. Çakmak

doi:10.1016/j.physb.2023.414904

paper

Atomic, electronic, and superconducting properties of Zr $_{2}$ Ir compound

arXiv:2212.10611 · doi:10.1016/j.physb.2023.414904

Abstract

We have investigated the structural, electronic, mechanical, phononic, and superconducting properties of the Zr $_{2}$ Ir compound with a body-centered tetragonal crystal structure using first-principles calculations. Our analysis reveals that the Zr $_{2}$ Ir compound shows mechanical and dynamically stable by using with and without spin-orbit coupling (SOC) effect. After calculating some properties such as elastic constants, Bulk modulus, Young's modulus, Poisson ratio, Debye temperature, and sound velocity, we found that Zr $_{2}$ Ir is ductile. When the elastic constants $C_{11}$ and $C_{33}$ are compared, it is determined that the situation changes in the opposite direction under the effect of SOC, that is, more compressibility along the x-axis turns into the z-axis. Here, the electronic band structure and intensity of the states calculated for the compound show a metallic character. The superconducting critical temperature ( $T_{c}$ ) and electron-phonon coupling constant ( $λ$ ) were found to be 7.50 K and 0.93 without SOC and 7.62 K and 0.96 with SOC, respectively. We determined that although the Zr $_{2}$ Ir compound has a strong electron-phonon coupling regime, the inclusion of SOC slightly reduces its critical temperature and electron-phonon coupling constant.

Atomic, electronic, and superconducting properties of Zr2​Ir compound

Abstract

References in corpus (4)

Atomic, electronic, and superconducting properties of Zr $_{2}$ Ir compound