INVESTIGADORES
ALONSO Roberto Emilio
artículos
Título:
Ab initio study of structural and electronic properties and hyperfine interactions at the Ta nucleus in Ta-doped monoclinic HfO2
Autor/es:
R. E. ALONSO; L. ERRICO; E. L. PELTZER Y BLANCA; A. LÓPEZ GARCÍA; A. SVANE; N. E. CHRISTENSEN
Revista:
PHYSICAL REVIEW B - CONDENSED MATTER AND MATERIALS PHYSICS
Editorial:
American Physical Society
Referencias:
Año: 2008 vol. 78 p. 1 - 11
ISSN:
0163-1829
Resumen:
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 charge state of
the impurity. The analysis was carried out by combining time-dependent perturbed angular correlation experimental
results and the theoretical APW+LO calculations.2 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 charge state of
the impurity. The analysis was carried out by combining time-dependent perturbed angular correlation experimental
results and the theoretical APW+LO calculations.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 charge state of
the impurity. The analysis was carried out by combining time-dependent perturbed angular correlation experimental
results and the theoretical APW+LO calculations.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 charge state of
the impurity. The analysis was carried out by combining time-dependent perturbed angular correlation experimental
results and the theoretical APW+LO calculations.EFG
at the site of the Ta impurity were derived. The EFGs, as well as the relaxations, depend on the charge state of
the impurity. The analysis was carried out by combining time-dependent perturbed angular correlation experimental
results and the theoretical APW+LO calculations.