Electronic properties of Cr-, B-doped and codoped SrTiO3

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Campo DC	Valor	Lengua/Idioma
dc.contributor.author	Stashans, A.	es_ES
dc.date.accessioned	2017-06-16T22:02:15Z	-
dc.date.available	2017-06-16T22:02:15Z	-
dc.date.issued	2017-01-02	es_ES
dc.identifier	10.1016/j.jpcs.2016.09.003	es_ES
dc.identifier.isbn	223697	es_ES
dc.identifier.other	10.1016/j.jpcs.2016.09.003	es_ES
dc.identifier.uri	http://dspace.utpl.edu.ec/handle/123456789/18716	-
dc.description.abstract	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. In order to describe more precisely 3d electrons of the Ti and Cr atoms, Hubbard-like U term in the DFT has been introduced. Outcomes of the calculations reveal occupied states within the forbidden energy region arguing that these in-gap states might be responsible for visible light photocatalysis in the SrTiO3. Structural and magnetic features of the doped and codoped material are discussed as well. © 2016 Elsevier Ltd	es_ES
dc.language	Inglés	es_ES
dc.subject	Density of states	es_ES
dc.subject	DFT+U	es_ES
dc.subject	Electron localization function	es_ES
dc.subject	SrTiO3	es_ES
dc.title	Electronic properties of Cr-, B-doped and codoped SrTiO3	es_ES
dc.type	Article	es_ES
dc.publisher	Journal of Physics and Chemistry of Solids	es_ES
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