Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Sheyla Serrano"'
Publikováno v:
Ingenius: Revista de Ciencia y Tecnología, Iss 3 (2008)
Estudio químico-cuántico de los defectos producidos por las vacancias de oxígeno en los cristales de Titanato de plomo PbTiO3
Externí odkaz:
https://doaj.org/article/62a29830df114dac8d4aa075c96cbec8
Publikováno v:
Repositorio Universidad Técnica Particular de Loja
Universidad Técnica Particular de Loja
instacron:UTPL
Universidad Técnica Particular de Loja
instacron:UTPL
Investigation of an oxygen vacancy and F center in the cubic and tetragonal lattices of PbTiO3 crystals is done by means of quantum-chemical simulations. Displacements of defect-surrounding atoms, electronic and optical properties, lattice relaxation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1ae0704ffb37a1013e900ed67b3e6430
https://doi.org/10.1016/j.physb.2005.12.257
https://doi.org/10.1016/j.physb.2005.12.257
Autor:
Arvids Stashans, Sheyla Serrano
Publikováno v:
Surface Science. 497:285-293
Surfaces of strontium titanate are of immense technological importance due to their catalytic properties and a wide range of applications. Using an advanced quantum-chemical semi-empirical method developed for crystal studies we investigate the polar
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ca0678137ba4107fa0ad65add0b9c335
https://doi.org/10.1016/s0039-6028(01)01656-9
https://doi.org/10.1016/s0039-6028(01)01656-9
Publikováno v:
SPIE Proceedings.
Using the INDO quantum-chemical computational method we focus on oxygen-vacancy and F center defects on the non-polar (001) and polar (110) SrTiO3 surfaces considering both cubic and tetragonal lattices of the material. The results obtained for the l
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::158d151b9f3da694e52e203bad0625d6
https://doi.org/10.1117/12.515662
https://doi.org/10.1117/12.515662
Publikováno v:
SPIE Proceedings.
relaxation energies are carefully analyzed. It is found that the predominant cause of atomic movements in PbTiO3 around an0 vacancy is the Coulomb interaction while in the case of F center also changes in the chemical bonding within the atomicplanes
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b0db7630804939d42f3b5a4567377e6a
https://doi.org/10.1117/12.515777
https://doi.org/10.1117/12.515777
Publikováno v:
Repositorio Universidad Técnica Particular de Loja
Universidad Técnica Particular de Loja
instacron:UTPL
Universidad Técnica Particular de Loja
instacron:UTPL
Complete analysis of the electronic and structural changes of the lead zirconate titanate (PZT) crystal due to aluminium impurity doping is done based on the computationally obtained results. The PZT is modelled at a concentration of the morphotropic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e3e22294f3a2febe0926c8013c1ced18
https://doi.org/10.1504/ijnt.2006.011176
https://doi.org/10.1504/ijnt.2006.011176