Mössbauer effect and first principle calculations of the electronic structure and hyperfine interaction parameters of Hf 2Fe

Abstract

A detailed theoretical study of the structure, electronic properties and the electric field gradients of the Hf 2Fe intermetallic compound is presented. Using all-electron full-potential linearized augmented plane wave (FP-LAPW) formalism the equilibrium volume, bulk modulus and electric field gradients are calculated. The obtained results are compared with EFG values inferred from measurements performed using Mössbauer spectroscopy and the earlier reported time differential perturbed angular correlation (TDPAC) measurements. The lattice relaxation and the supercell calculations are found to be essential for the correct interpretation of the experimental results.