First-principles calculations of structural, electronic and optical properties of HfZn2

Abstract: The structural, electronic and optical properties of nearly ferromagnetic compound HfZn2 have been studied using ab-initio technique. We have carried out the plane-wave pseudopotential approach within the framework of the first-principles density functional theory (DFT) implemented within the CASTEP code. The calculated structural parameters show a good agreement with the experimental results. In our work we have used GGA-PBE to calculate the electronic properties and it is found that the results exhibit similar band structure qualitatively with the results calculated using LDA. The electronic band structure reveals metallic conductivity and the major contribution comes from Hf-5d states. Our results for structural and electronic properties are compared with the experimental and other theoretical results wherever these are available.