Nuclear quadrupole moment determination of 35Cl, 79Br and 127I

R. E. ALONSO; A. SVANE; C.O. RODRIGUEZ; N. E. CHRISTENSEN

PHYSICAL REVIEW B - CONDENSED MATTER AND MATERIALS PHYSICS

American Physical Society

Año: 2004 vol. B69 p. 125101 - 125106

0163-1829

The electric-field gradient at the halide site is calculated in several compounds of Cl, Br, and I. The ab initioab 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 35Cl, 79Br, and 127I are obtained by comparison of available experimental nuclear quadrupolar resonance data to the calculated electric-field gradients. The values of uQ(35Cl)u50.0855 b, uQ(79Br)u50.330 b, and uQ(127I)u50.721 b are derived with35Cl, 79Br, and 127I are obtained by comparison of available experimental nuclear quadrupolar resonance data to the calculated electric-field gradients. The values of uQ(35Cl)u50.0855 b, uQ(79Br)u50.330 b, and uQ(127I)u50.721 b are derived withuQ(35Cl)u50.0855 b, uQ(79Br)u50.330 b, and uQ(127I)u50.721 b are derived with ;3% 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.3% 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.