Study of Structural and Electronic Properties of Transition Metal Iron and Nickel

Abstract

We optimize lattice parameter and identify the nature and values of band gap of iron and nickel using quantum espresso and Pseudo-Potential density functional Theorem. During optimization, the kinetic energy cut-off energy is found to be 95 Ry for Fe having k-point grid (8×8×8) for Fe. Then we estimate the lattice Parameter is found to be 5.42 Bohr for Fe which is very near with experimental results as well as previous calculated data. Which is only 0.05 deviated from experimental result and previous data. The kinetic energy cut-off energy is found to be 95 Ry for having k-point grid (6×6×6) for Ni. Then we estimate the lattice Parameter is found to be 6.66 Bohr for Ni which is very near with experimental results as well as previous calculated data. Which is only 0.015 deviated from experimental result and previous data. Thus the lattice parameter of Fe and Ni estimated with GGA method is in close agreement with experimental values. Then we have study the band structure and found bands are overlap, density of states and partial density of states is very smooth and p-orbital have very less contribution in PDOS using GGA method in QE package.