FP-LAPW Study of the EFG at Impurity Sites in Oxides: Cd in Rutile TiO2

We report here first-principles determination of the electric-field gradient (EFG) tensor at the Cd impurity located at cation sites in rutile TiO<SUB>2</SUB>. As far as we know, these represent the first <i>ab initio</i> calculations at impurity sites with the FP-LAPW method...

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Detalles Bibliográficos
Autores principales: Errico, Leonardo Antonio, Fabricius, Gabriel, Rentería, Mario
Formato: Articulo
Lenguaje:Inglés
Publicado: 2000
Materias:
Ciencias Exactas
Física
Electric-Field Gradient
Electronic Structure
FP-LAPW
Impurity-Induced Lattice Relaxation
TiO2
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/84938
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-84938
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Ciencias Exactas
Física
Electric-Field Gradient
Electronic Structure
FP-LAPW
Impurity-Induced Lattice Relaxation
TiO2
spellingShingle Ciencias Exactas
Física
Electric-Field Gradient
Electronic Structure
FP-LAPW
Impurity-Induced Lattice Relaxation
TiO2
Errico, Leonardo Antonio
Fabricius, Gabriel
Rentería, Mario
FP-LAPW Study of the EFG at Impurity Sites in Oxides: Cd in Rutile TiO2
topic_facet Ciencias Exactas
Física
Electric-Field Gradient
Electronic Structure
FP-LAPW
Impurity-Induced Lattice Relaxation
TiO2
description We report here first-principles determination of the electric-field gradient (EFG) tensor at the Cd impurity located at cation sites in rutile TiO<SUB>2</SUB>. As far as we know, these represent the first <i>ab initio</i> calculations at impurity sites with the FP-LAPW method in oxide systems. We used super-cells to simulate the diluted impurity in the crystal. The free-relaxation process performed in our study shows that the changes in distances of the oxygen nearest-neighbours to the impurity are not isotropic as was supposed in a previous study within the muffin-tin approximation. Our prediction for the EFG component of major absolute value agrees well with the experiment and is opposite in sign and direction if isotropic relaxations are assumed. Our value of the asymmetry parameter η also compares very well with the experimental value.
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 FP-LAPW Study of the EFG at Impurity Sites in Oxides: Cd in Rutile TiO2
title_short FP-LAPW Study of the EFG at Impurity Sites in Oxides: Cd in Rutile TiO2
title_full FP-LAPW Study of the EFG at Impurity Sites in Oxides: Cd in Rutile TiO2
title_fullStr FP-LAPW Study of the EFG at Impurity Sites in Oxides: Cd in Rutile TiO2
title_full_unstemmed FP-LAPW Study of the EFG at Impurity Sites in Oxides: Cd in Rutile TiO2
title_sort fp-lapw study of the efg at impurity sites in oxides: cd in rutile tio2
publishDate 2000
url http://sedici.unlp.edu.ar/handle/10915/84938
work_keys_str_mv AT erricoleonardoantonio fplapwstudyoftheefgatimpuritysitesinoxidescdinrutiletio2
AT fabriciusgabriel fplapwstudyoftheefgatimpuritysitesinoxidescdinrutiletio2
AT renteriamario fplapwstudyoftheefgatimpuritysitesinoxidescdinrutiletio2
bdutipo_str Repositorios
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