FP-LAPW study of pure and Ta-doped HfO2

R. E. ALONSO; L. ERRICO; E. L. PELTZER Y BLANCA; A. LÓPEZ GARCÍA; A. SVANE; N. E. CHRISTENSEN

Cataratas del Iguazú, Argentina, 2007

Simposio; XIV International Conference on Hyperfine Interactions & XVIII International Symposium on Nuclear Quadrupole Interactions; 2007

NQI-HFI

The electronic and structural properties of pure and Ta-doped monoclinic HfO2 have been examined bymeans of ab initio density-functional calculations. The full-potential linear augmented plane wave plus localorbital
APW+LO method was used here to treat the electronic structure of the doped system including theatomic relaxations introduced by impurities. The effects of reducing the Ta concentration were simulated bymeans of periodic arrangements of supercells of increasing size, all containing a single Ta atom. The structuralrelaxations were calculated for two differently charged impurity states and the electrical-field gradients
EFGat the site of the Ta impurity were derived. The EFGs, as well as the relaxations, depend on the charge state ofthe impurity. The analysis was carried out by combining time-dependent perturbed angular correlation experimentalresults and the theoretical APW+LO calculations.