Mostrar el registro sencillo del ítem

dc.contributor.author
Grad, Gabriela Beatriz  
dc.contributor.author
González, Enrique. R.  
dc.contributor.author
Torres Díaz, Jorge  
dc.contributor.author
Bonzi, Edgardo  
dc.date.available
2021-06-10T14:26:41Z  
dc.date.issued
2018-10-05  
dc.identifier.citation
Grad, Gabriela Beatriz; González, Enrique. R.; Torres Díaz, Jorge; Bonzi, Edgardo; Analysis of electronic structure and X-ray absorption and emission spectra in MgO within the FP-LAPW method; Sciencedomain international; Journal of Materials Science Research and Reviews; 1; 3; 5-10-2018; 1-14  
dc.identifier.issn
2347-565X  
dc.identifier.uri
http://hdl.handle.net/11336/133603  
dc.description.abstract
In this work we calculated MgO ab initio X-ray Absorption and Emission spectra using the Full Potential Linearized Augmented Plane Wave method within the Density Functional Theory formalism. The X-ray Absorption and Emission spectra for the K and L2;3 edges of Mg and O atoms were calculated including a core hole in order to study the electronic structure of valence and conduction bands of the system. Both kinds of spectra were compared with experimental data obtaining a very good agreement and the improvement in the spectra due to the use of Tran Blaha modified Becke-Johnson (TB-mBJ)potential is manifested. This potential describes better the insulator properties, produces a band gap that is in good agreement with the experimental value and improves the intensities and the structure of the spectra. Was interesting to find the presenceof Mg d states below the Fermi energy in the equilibrium volume of MgO. The XANES experiments were better reproduced by introducing the full core hole in the calculationsusing TB-mBJ potential while for XES the best agreement was obtained without core hole. The Bader?s topological method was employed to analyse the ionic behaviour. Using the electronic charges obtained with the Bader?s Method and the equilibrium lattice parameter, we obtained the value of the Lattice Energy and we compared it with the value obtained by the Born-Haber cycle showing a good agreement. The charge density for MgO was plotted, and a maximally localized Wannier function for O is shown.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
Sciencedomain international  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
CORE HOLE  
dc.subject
K AND L 2,3 EDGES  
dc.subject
AB-INITIO CALCULATIONS  
dc.subject
XANES, XES  
dc.subject.classification
Física Atómica, Molecular y Química  
dc.subject.classification
Ciencias Físicas  
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS  
dc.title
Analysis of electronic structure and X-ray absorption and emission spectra in MgO within the FP-LAPW method  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2021-06-07T15:29:31Z  
dc.identifier.eissn
2321-6212  
dc.journal.volume
1  
dc.journal.number
3  
dc.journal.pagination
1-14  
dc.journal.pais
India  
dc.description.fil
Fil: Grad, Gabriela Beatriz. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomia y Física. Grupo de Espectroscopia Atomica y Nuclear; Argentina  
dc.description.fil
Fil: González, Enrique. R.. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomia y Física. Grupo de Espectroscopia Atomica y Nuclear; Argentina  
dc.description.fil
Fil: Torres Díaz, Jorge. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomia y Física. Grupo de Espectroscopia Atomica y Nuclear; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba; Argentina  
dc.description.fil
Fil: Bonzi, Edgardo. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomia y Física. Grupo de Espectroscopia Atomica y Nuclear; Argentina  
dc.journal.title
Journal of Materials Science Research and Reviews  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.9734/JMSRR/2018/43380  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://journaljmsrr.com/index.php/JMSRR/article/view/13160