Zobrazeno 1 - 10
of 106
pro vyhledávání: '"Arvids Stashans"'
Publikováno v:
AIP Advances, Vol 6, Iss 11, Pp 115217-115217-6 (2016)
We propose an explanation for the origin of n-type electrical conductivity in SnO2 based on the results obtained from the DFT+U simulations. Two competitive intrinsic point defects, namely oxygen vacancy and hydrogen impurity, have been considered at
Externí odkaz:
https://doaj.org/article/8213e39f701643e7959c7d13bebcdcf9
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
Autor:
Frank Maldonado, Arvids Stashans
Publikováno v:
Journal of Physics and Chemistry of Solids. 102:136-141
Density functional theory and generalized gradient approximation including a Hubbard-like term was used in the present work to analyse structure as well as electronic and electrical properties of Ag and La codoped BaTiO 3 material. Intrinsic oxygen v
Publikováno v:
Repositorio Universidad Técnica Particular de Loja
Universidad Técnica Particular de Loja
instacron:UTPL
Universidad Técnica Particular de Loja
instacron:UTPL
Spin-polarized density functional theory (DFT) computations have been carried out to investigate Cr-, B-doping as well as codoping in the SrTiO3 crystal. Impact of the oxygen vacancy as an intrinsic point defect has been also taken into consideration
Publikováno v:
Repositorio Universidad Técnica Particular de Loja
Universidad Técnica Particular de Loja
instacron:UTPL
Universidad Técnica Particular de Loja
instacron:UTPL
Based on the density functional theory approach we explore the chances endured by energy gap (EG) of semiconducting (armchair) graphene nanoribbons (AGNRs) when Stone-Wales (SW) defects are placed inside their lattices. Our results show that the AGNR
Density functional theory and generalized gradient approximation including a Hubbard-like term was used in the present work to analyse p-type electrical conductivity as well as the switch of n-type → p-type conductivity in the ZnO materials. Result
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bf3a4fc1bd3c4e931d565a627bd47388
http://essuir.sumdu.edu.ua/handle/123456789/65786
http://essuir.sumdu.edu.ua/handle/123456789/65786
Autor:
Soraya Jácome, Arvids Stashans
Publikováno v:
Repositorio Universidad Técnica Particular de Loja
Universidad Técnica Particular de Loja
instacron:UTPL
Universidad Técnica Particular de Loja
instacron:UTPL
Study of corundum-type chromium oxide ([Formula: see text]-Cr2O3) crystal doped with the nitrogen and magnesium impurities has been carried out through the use of first-principles calculations based on the density functional theory (DFT) and generali
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cf20e0cd5173dc225041f4b8ab391f43
http://dspace.utpl.edu.ec/handle/123456789/18783
http://dspace.utpl.edu.ec/handle/123456789/18783
Autor:
Arvids Stashans, Frank Maldonado
Publikováno v:
Repositorio Universidad Técnica Particular de Loja
Universidad Técnica Particular de Loja
instacron:UTPL
Universidad Técnica Particular de Loja
instacron:UTPL
Density functional theory has been used to predict properties of hydrogen sulphide, H2S, adsorption on the ?-Cr2O3 (0001) surface. Five energetically most favourable adsorption configurations have been selected for the study. Our work reveals adsorpt
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0478bd7c1264446e7d27be0d2087e713
http://dspace.utpl.edu.ec/handle/123456789/18884
http://dspace.utpl.edu.ec/handle/123456789/18884
Publikováno v:
Repositorio Universidad Técnica Particular de Loja
Universidad Técnica Particular de Loja
instacron:UTPL
Universidad Técnica Particular de Loja
instacron:UTPL
In this study, the Al3+-Sn4+ substitution reaction in the AlN-doped SnO2 thin films is confirmed by photoluminescence and X-ray photoelectron spectrum analysis. Also, both Al3+-Sn4+ and N3--O2- substitution reactions are verified by computational sim
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e4cc6ed51593f3770ebfc511696d7d15
http://dspace.utpl.edu.ec/handle/123456789/18811
http://dspace.utpl.edu.ec/handle/123456789/18811
Publikováno v:
Repositorio Universidad Técnica Particular de Loja
Universidad Técnica Particular de Loja
instacron:UTPL
Universidad Técnica Particular de Loja
instacron:UTPL
First-principles computations based on the density functional theory within the generalised gradient approximation and introduced intra-atomic interaction term for strongly correlated electrons (DFT + U method) has been used in this work. Ti impurity