Nuclear Quadrupole Moments from Solid State Theory

by Dr Heinz Haas (CERN)

Wednesday 17 Feb 2010, 14:30 → 15:30 Europe/Zurich

304/1-001 (CERN)

In recent years electronic structure codes for solids, density functional methods in particular, have reached a level of accuracy that allows calculation of most properties also for complex materials. While for many applications the use of pseudofunctionals is most efficient, the calculation of properties at the nucleus (electron density, magnetic hyperfine field, electric field gradient) require full potential methods. The Full-Potential Linearized Augmented Wave (FPLAPW) procedure as incorporated in the WIEN code is generally accurate and efficient enough for this purpose. It may thus be used to extract nuclear quadrupole moments from measured quadrupole coupling constants in solids. For several elements (Cl, Br, I, Se, Te, Rh, As, Sb, Cd, Cs) previous uncertainties could be resolved.