Metal impurities in an oxide: Ab initio study of electronic and structural properties of Cd in rutile TiO<sub>2</sub>
In this work we undertake the problem of a transition metal impurity in an oxide. We present an ab initio study of the relaxations introduced in TiO<sub>2</sub> when a Cd impurity substitutionally replaces a Ti atom. Using the full-potential linearized-augmented-plane-wave method, we obt...
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| Autores principales: | , , |
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| Formato: | Articulo |
| Lenguaje: | Inglés |
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2003
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| Acceso en línea: | http://sedici.unlp.edu.ar/handle/10915/126325 https://journals.aps.org/prb/abstract/10.1103/PhysRevB.67.144104 |
| Aporte de: |
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I19-R120-10915-126325 |
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dspace |
| institution |
Universidad Nacional de La Plata |
| institution_str |
I-19 |
| repository_str |
R-120 |
| collection |
SEDICI (UNLP) |
| language |
Inglés |
| topic |
Física Ciencias Exactas metal impurity electric field gradients structural relaxations electronic structure |
| spellingShingle |
Física Ciencias Exactas metal impurity electric field gradients structural relaxations electronic structure Errico, Leonardo Antonio Fabricius, Gabriel Rentería, Mario Metal impurities in an oxide: Ab initio study of electronic and structural properties of Cd in rutile TiO<sub>2</sub> |
| topic_facet |
Física Ciencias Exactas metal impurity electric field gradients structural relaxations electronic structure |
| description |
In this work we undertake the problem of a transition metal impurity in an oxide. We present an ab initio study of the relaxations introduced in TiO<sub>2</sub> when a Cd impurity substitutionally replaces a Ti atom. Using the full-potential linearized-augmented-plane-wave method, we obtain relaxed structures for different charge states of the impurity and computed the electric-field gradients (EFGs) at the Cd site. We find that EFGs, and also relaxations, are dependent on the charge state of the impurity. This dependence is very remarkable in the case of the EFG and is explained by analyzing the electronic structure of the studied system. We predict fairly anisotropic relaxations for the nearest oxygen neighbors of the Cd impurity. The experimental confirmation of this prediction and a brief report of these calculations have recently been presented [Phys. Rev. Lett. 89, 55503 (2002)]. Our results for relaxations and EFGs are in clear contradiction with previous studies of this system that assumed isotropic relaxations, and point out that no simple model is viable to describe relaxations and the EFG at Cd in TiO<sub>2</sub> even approximately. |
| format |
Articulo Articulo |
| author |
Errico, Leonardo Antonio Fabricius, Gabriel Rentería, Mario |
| author_facet |
Errico, Leonardo Antonio Fabricius, Gabriel Rentería, Mario |
| author_sort |
Errico, Leonardo Antonio |
| title |
Metal impurities in an oxide: Ab initio study of electronic and structural properties of Cd in rutile TiO<sub>2</sub> |
| title_short |
Metal impurities in an oxide: Ab initio study of electronic and structural properties of Cd in rutile TiO<sub>2</sub> |
| title_full |
Metal impurities in an oxide: Ab initio study of electronic and structural properties of Cd in rutile TiO<sub>2</sub> |
| title_fullStr |
Metal impurities in an oxide: Ab initio study of electronic and structural properties of Cd in rutile TiO<sub>2</sub> |
| title_full_unstemmed |
Metal impurities in an oxide: Ab initio study of electronic and structural properties of Cd in rutile TiO<sub>2</sub> |
| title_sort |
metal impurities in an oxide: ab initio study of electronic and structural properties of cd in rutile tio<sub>2</sub> |
| publishDate |
2003 |
| url |
http://sedici.unlp.edu.ar/handle/10915/126325 https://journals.aps.org/prb/abstract/10.1103/PhysRevB.67.144104 |
| work_keys_str_mv |
AT erricoleonardoantonio metalimpuritiesinanoxideabinitiostudyofelectronicandstructuralpropertiesofcdinrutiletiosub2sub AT fabriciusgabriel metalimpuritiesinanoxideabinitiostudyofelectronicandstructuralpropertiesofcdinrutiletiosub2sub AT renteriamario metalimpuritiesinanoxideabinitiostudyofelectronicandstructuralpropertiesofcdinrutiletiosub2sub |
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Repositorios |
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