Exploring Heusler superconducting properties for Ni2ZrAl and Ni2ZrGa Heusler compounds: First principal insight

Abstract

This paper presents a theoretical study of structural, mechanical, electronic, vibrational and superconducting properties of full Heusler compounds Ni2ZrZ (Z= Al and Ga) using the norm conserving pseudo potential within the framework of Density Functional Theory (DFT) and Density Functional Perturbation Theory (DFPT). Our finding reveal that the non-magnetic L21 phase structure is energetically more stable for both compounds. The band structure shows that these compounds have a metallic behavior with a saddle point (Van Hove Singularity) at L-point. Elastic and vibrational properties analysis confirm the mechanical and dynamical stability of our studied compounds. The Ni2ZrAl and Ni2ZrGa exhibit BCS weak coupling superconductivity with critical temperatures of 1.78 K and 2.68 K, respectively. The study extends to explore the impact of Hf concentrations, providing valuable insights into the superconducting properties of Ni2Zr(1-x)HfxGa alloys.