Nuclear quadrupole moment determination of 35Cl, 79Br, and 127I -: art. no. 125101

The electric-field gradient at the halide site is calculated in several compounds of Cl, Br, and I. The ab initio full-potential linear-augmented plane-wave method is employed with the generalized gradient approximation. for exchange and correlation effects. The nuclear quadrupole moments of Cl-35, Br-79, and 1271 are obtained by comparison of available experimental nuclear quadrupolar resonance data to the calculated electric-field gradients. The values of \Q(Cl-35)\ = 0.0855 b, \Q(Br-79)\ = 0.330 b, and \Q(I-127)\ = 0.721 b are derived with similar to3% statistical uncertainty. These values are in agreement with recent values derived by other methods, and thus confirm the validity of the present methodology for the determination of electric-field gradients in solids.