Ab initio study of structural and electronic properties, and hyperfine interactions at the Ta nucleus in Ta-doped monoclinic hafnia (m-HfO2).

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

PHYSICAL REVIEW B - CONDENSED MATTER AND MATERIALS PHYSICS

American Physical Society

Lugar: New York; Año: 2008 vol. 78 p. 165206 - 165206

0163-1829

El artículo consta de 10 páginas. La referencia correcta es Physical ReviewB  78, 165206-1 a 165206-10, 2008.The electronic and structural properties of pure and Ta-doped monoclinic HfO2 have been examined by means of ab initio density-functional calculations. The full-potential linear augmented plane wave plus local orbital (APW+LO) method was used here to treat the electronic structure of the doped system including the atomic relaxations introduced by impurities. The effects of reducing the Ta concentration were simulated by means of periodic arrangements of supercells of increasing size, all containing a single Ta atom. The structural relaxations were calculated for two differently charged impurity states and the electrical-field gradients (EFG) at the site of the Ta impurity were derived. The EFGs, as well as the relaxations, depend on the ch age state of the impurity. The analysis was carried out by combining time-dependent perturbed angular correlation experimental results and the theoretical APW+LO calculations.