Anisotropic relaxations introduced by Cd impurities in rutile TiO2: First-principles calculations and experimental support

被引：0

作者：

Errico, L.A. ^{[1
]}

Fabricius, G. ^{[1
]}

Renteriáa, M. ^{[1
]}

De La Presa, P. ^{[1
]}

Forker, M. ^{[1
]}

机构：

[1] Departamento de Fiásica, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, C.C. No. 67, 1900 La Plata, Argentina

来源：

Physical Review Letters | 2002年 / 89卷 / 05期

关键词：

Anisotropy - Cadmium - Crystal impurities - Crystal orientation - Electric field effects - Electronic structure - Nuclear magnetic resonance spectroscopy - Numerical analysis - Perturbation techniques - Relaxation processes - Substitution reactions - Tensors;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

Cd impurities were included in TiO2. As a result, the oxygen octahedron surrounding the impurity was distorted, producing a change in the electric-field gradient (EFG) tensor orientation. Calculation revealed that the asymmetry of the EFG tensor indicates that Cd in TiO2 is not neutral, but in a charged state.

引用

页码：1 / 055503