Electronic structure and electric field gradient calculations for Hf2Rh intermetallic compound

Using the full-potential linearized augmented plane-wave method, we have calculated the electronic structure of the intermetallic compound Hf2Rh and evaluated the electric field gradients (EFGs) at all of the three inequivalent positions (two Hf and one Rh) in its lattice. The calculated result −24.7 × 1021 V/m2 for Hf 48f position is in reasonable agreement with the earlier reported experimental data, obtained from time-differential perturbed angular correlation measurements, but the calculated EFG at Hf 16c, −2.8 × 1021 V/m2, is about two times smaller than the experimental one. In order to improve the agreement with experimental data, we performed the supercell calculations with Ta impurity, including the lattice relaxation. The possible mechanisms of formation of the EFGs at these sites are analyzed and discussed.