Atomic, electronic, and superconducting properties of Zr[formula omitted]Ir compound

Abstract

We have investigated the structural, electronic, mechanical, phononic, and superconducting properties of the Zr2Ir compound with a body-centered tetragonal crystal structure using first-principles calculations. Our analysis reveals that the Zr2Ir 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 Zr2Ir is ductile. When the elastic constants C11 and C33 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 (Tc) 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 Zr2Ir compound has a strong electron–phonon coupling regime, the inclusion of SOC slightly reduces its critical temperature and electron–phonon coupling constant.