Abstract:
In this work, we have aimed to reveal the impacts of spin–orbit coupling (SOC) on the elastic, mechanical, electronic, phonon, and electron–phonon interaction properties of ScGa3 and LuGa3 by executing both scalar and full-relativistic ab initio pseudopotential calculations based on the density functional theory with its local density approximation. The effect of this coupling on the physical properties of LuGa3 is slightly more pronounced than those of ScGa3. This finding has a physical explanation because spin–orbit interaction in an atom is due to the interaction of electronic spin moment with the magnetic field formed by the traveling electron in the electric field of the nucleus. Since the nuclear charge enhances with the rise in atomic number of the elements, heavier atoms are characterized by larger SOC strength and the mass of Lu atom is considerably heavier than that of Sc atom. In particular, the inclusion of SOC changes the value of the electron–phonon coupling parameter for LuGa3 from 0.593 to 0.583 by less 2%, while the corresponding parameter of ScGa3 remains almost unchanged (from 0.536 to 0.537). The superconducting transition temperature is estimated to be 2.09 K for ScGa3, and 2.15 K for LuGa3 are almost equal to their experimental values of 2.1 and 2.2 K, respectively. Finally, we have estimated three superconducting parameters: the Ginzburg–Landau parameter (?(0)), the London penetration depth (?L(0)) and the coherence length (?(0)). Their calculated values confirm the existence of type-I superconductivity in both superconductors. © 2023 Elsevier Ltd
