Electronic structure and electric field gradient calculations for the Zr2Ni intermetallic compound

Abstract

Abstract A detailed theoretical study of the structure and electric field gradients (EFG) of the Zr2Ni compound is presented. Using all-electron augmented plane waves plus local orbitals formalism, the equilibrium volume, bulk modulus, and EFGs at both non-equivalent crystallographic positions, Zr and Ni, are calculated. The possible mechanism of formation of the EFGs at both sites are analyzed and discussed. We have also performed supercell calculations with Cd and Ta impurities. Through the comparison of theoretical and experimental EFGs in these cases, we elucidate the role played by the Cd and Ta probe atoms in the time-differential perturbed angular correlation measurements of this compound.