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dc.contributor.author
Darriba, German Nicolas  
dc.contributor.author
Faccio, Ricardo  
dc.contributor.author
Rentería, Mario  
dc.date.available
2018-06-25T20:05:54Z  
dc.date.issued
2015-05  
dc.identifier.citation
Darriba, German Nicolas; Faccio, Ricardo; Rentería, Mario; First-principles study of Cd impurities localized at and near the (001) α-Al2O3 surface; Elsevier Science; Computacional Materials Science; 107; 5-2015; 15-23  
dc.identifier.issn
0927-0256  
dc.identifier.uri
http://hdl.handle.net/11336/49988  
dc.description.abstract
Abstract A combination of two first-principles electronic structure calculation methods in the framework of density-functional theory was applied to investigate the (001) α-Al2O3 surface reconstruction and its structural, electronic, magnetic, and hyperfine properties when doped with Cd impurities at different depths from the surface. The SIESTA approach was used to obtain the equilibrium positions of all atoms and the Full-Potential Augmented Plane Wave plus local orbital (FP-APW+lo) method was employed in order to obtain the electronic structure at these equilibrium positions and all the other physical properties. For the most stable (001) α-Al2O3 surface, we have demonstrated that the inclusion of the Cd atom at substitutional Al sites at and near the surface produces a ground state magnetic behavior. The largest principal component V33 of the electric-field-gradient (EFG) tensor at the Cd atom localized just above the α-Al2O3 terrace showed the same [001] orientation and a dominating p-character as Cd does when it is localized at bulk α-Al2O3, but exhibits an anomalous V33 magnitude four times larger than its value in bulk. Just below the surface, the non symmetric structural relaxation around the Cd impurity is responsible for the strong change in the asymmetry, magnitude, and orientation of the EFG tensor. The changes in the hyperfine properties have been correlated with the modifications observed on the electronic charge density at the different Cd sites and on the p-states of the Cd-projected partial density of states. Accordingly, the significant differences on the hyperfine parameters showed for different depths suggest that 111Cd probe-atoms used in Perturbed γ-γ Angular Correlation experiments could be used for evaluating geometrical and electronic distortions, particularly for positions quite close to the reconstructed surface, as well as contributing to studies of growth, adsorption, and diffusion of atoms in oxide surfaces and interfaces.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
Elsevier Science  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
Impurity  
dc.subject
Efg  
dc.subject
Surfaces  
dc.subject
Magnetic Moment  
dc.subject.classification
Astronomía  
dc.subject.classification
Ciencias Físicas  
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS  
dc.title
First-principles study of Cd impurities localized at and near the (001) α-Al2O3 surface  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2018-05-30T18:17:20Z  
dc.journal.volume
107  
dc.journal.pagination
15-23  
dc.journal.pais
Países Bajos  
dc.journal.ciudad
Amsterdam  
dc.description.fil
Fil: Darriba, German Nicolas. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina  
dc.description.fil
Fil: Faccio, Ricardo. Universidad de la República; Uruguay  
dc.description.fil
Fil: Rentería, Mario. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina  
dc.journal.title
Computacional Materials Science  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.commatsci.2015.04.008