Aspectos teóricos y experimentales de la ferrocobaltita lantánida La2FeCoO6

ilustraciones, fotografías

Autores:
Muñoz Pulido, Karen Alexandra
Tipo de recurso:
Fecha de publicación:
2023
Institución:
Universidad Nacional de Colombia
Repositorio:
Universidad Nacional de Colombia
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spa
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oai:repositorio.unal.edu.co:unal/84219
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https://repositorio.unal.edu.co/handle/unal/84219
https://repositorio.unal.edu.co/
Palabra clave:
530 - Física::537 - Electricidad y electrónica
530 - Física::538 - Magnetismo
Minerales
Minerales de sulfuro
Química fisiológica
Ores
Sulphide minerals
Physiological chemistry
Perovskita doble
Método modificado de Pechini
Respuesta ferromagnética
Estructura electrónica
Dependencia de los parámetros termodinámicos con la temperatura
Double perovskite
Pechini method
Ferromagnetic response
Electronic struture
Temperature thermodynamical parameters dependence
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oai_identifier_str oai:repositorio.unal.edu.co:unal/84219
network_acronym_str UNACIONAL2
network_name_str Universidad Nacional de Colombia
repository_id_str
dc.title.spa.fl_str_mv Aspectos teóricos y experimentales de la ferrocobaltita lantánida La2FeCoO6
dc.title.translated.eng.fl_str_mv Theoretical and experimental aspects of lanthanide ferrocobaltite La2FeCoO6
title Aspectos teóricos y experimentales de la ferrocobaltita lantánida La2FeCoO6
spellingShingle Aspectos teóricos y experimentales de la ferrocobaltita lantánida La2FeCoO6
530 - Física::537 - Electricidad y electrónica
530 - Física::538 - Magnetismo
Minerales
Minerales de sulfuro
Química fisiológica
Ores
Sulphide minerals
Physiological chemistry
Perovskita doble
Método modificado de Pechini
Respuesta ferromagnética
Estructura electrónica
Dependencia de los parámetros termodinámicos con la temperatura
Double perovskite
Pechini method
Ferromagnetic response
Electronic struture
Temperature thermodynamical parameters dependence
title_short Aspectos teóricos y experimentales de la ferrocobaltita lantánida La2FeCoO6
title_full Aspectos teóricos y experimentales de la ferrocobaltita lantánida La2FeCoO6
title_fullStr Aspectos teóricos y experimentales de la ferrocobaltita lantánida La2FeCoO6
title_full_unstemmed Aspectos teóricos y experimentales de la ferrocobaltita lantánida La2FeCoO6
title_sort Aspectos teóricos y experimentales de la ferrocobaltita lantánida La2FeCoO6
dc.creator.fl_str_mv Muñoz Pulido, Karen Alexandra
dc.contributor.advisor.none.fl_str_mv Rodríguez Martínez, Jairo Arbey
Deluque Toro, Críspulo Enrique
dc.contributor.author.none.fl_str_mv Muñoz Pulido, Karen Alexandra
dc.contributor.researchgroup.spa.fl_str_mv Grupo de Física de Nuevos Materiales
Gema ­ Grupo de Estudio de Materiales
dc.subject.ddc.spa.fl_str_mv 530 - Física::537 - Electricidad y electrónica
530 - Física::538 - Magnetismo
topic 530 - Física::537 - Electricidad y electrónica
530 - Física::538 - Magnetismo
Minerales
Minerales de sulfuro
Química fisiológica
Ores
Sulphide minerals
Physiological chemistry
Perovskita doble
Método modificado de Pechini
Respuesta ferromagnética
Estructura electrónica
Dependencia de los parámetros termodinámicos con la temperatura
Double perovskite
Pechini method
Ferromagnetic response
Electronic struture
Temperature thermodynamical parameters dependence
dc.subject.lemb.spa.fl_str_mv Minerales
Minerales de sulfuro
Química fisiológica
dc.subject.lemb.eng.fl_str_mv Ores
Sulphide minerals
Physiological chemistry
dc.subject.proposal.spa.fl_str_mv Perovskita doble
Método modificado de Pechini
Respuesta ferromagnética
Estructura electrónica
Dependencia de los parámetros termodinámicos con la temperatura
dc.subject.proposal.eng.fl_str_mv Double perovskite
Pechini method
Ferromagnetic response
Electronic struture
Temperature thermodynamical parameters dependence
description ilustraciones, fotografías
publishDate 2023
dc.date.accessioned.none.fl_str_mv 2023-07-19T14:50:22Z
dc.date.available.none.fl_str_mv 2023-07-19T14:50:22Z
dc.date.issued.none.fl_str_mv 2023
dc.type.spa.fl_str_mv Trabajo de grado - Maestría
dc.type.driver.spa.fl_str_mv info:eu-repo/semantics/masterThesis
dc.type.version.spa.fl_str_mv info:eu-repo/semantics/acceptedVersion
dc.type.content.spa.fl_str_mv DataPaper
Text
dc.type.redcol.spa.fl_str_mv http://purl.org/redcol/resource_type/TM
status_str acceptedVersion
dc.identifier.uri.none.fl_str_mv https://repositorio.unal.edu.co/handle/unal/84219
dc.identifier.instname.spa.fl_str_mv Universidad Nacional de Colombia
dc.identifier.reponame.spa.fl_str_mv Repositorio Institucional Universidad Nacional de Colombia
dc.identifier.repourl.spa.fl_str_mv https://repositorio.unal.edu.co/
url https://repositorio.unal.edu.co/handle/unal/84219
https://repositorio.unal.edu.co/
identifier_str_mv Universidad Nacional de Colombia
Repositorio Institucional Universidad Nacional de Colombia
dc.language.iso.spa.fl_str_mv spa
language spa
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dc.rights.license.spa.fl_str_mv Reconocimiento 4.0 Internacional
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dc.format.extent.spa.fl_str_mv xvii, 93 páginas
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dc.publisher.spa.fl_str_mv Universidad Nacional de Colombia
dc.publisher.program.spa.fl_str_mv Bogotá - Ciencias - Maestría en Ciencias - Física
dc.publisher.faculty.spa.fl_str_mv Facultad de Ciencias
dc.publisher.place.spa.fl_str_mv Bogotá,Colombia
dc.publisher.branch.spa.fl_str_mv Universidad Nacional de Colombia - Sede Bogotá
institution Universidad Nacional de Colombia
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spelling Reconocimiento 4.0 Internacionalhttp://creativecommons.org/licenses/by/4.0/info:eu-repo/semantics/openAccesshttp://purl.org/coar/access_right/c_abf2Rodríguez Martínez, Jairo Arbey2a3a7b893295b735cafa305fd127a682Deluque Toro, Críspulo Enriqueda2f50ac072bd47cb35f8528df0f6e17Muñoz Pulido, Karen Alexandra36a625f8dcc1ccd373a70d4e3d838e9dGrupo de Física de Nuevos MaterialesGema ­ Grupo de Estudio de Materiales2023-07-19T14:50:22Z2023-07-19T14:50:22Z2023https://repositorio.unal.edu.co/handle/unal/84219Universidad Nacional de ColombiaRepositorio Institucional Universidad Nacional de Colombiahttps://repositorio.unal.edu.co/ilustraciones, fotografíasEn este trabajo se reporta la síntesis del material denominado ferrocobaltita lantánida La2FeCoO6 mediante el método modificado de Pechini. Se realizó el estudio experimental de las propiedades estructurales, morfológicas y magnéticas y se implementó la teoría funcional de la densidad mediante el código VASP para analizar las bandas de energı́a, densidad de estados y las propiedades termofísicas que caracterizan a este material. El refinamiento de Rietveld de los patrones experimentales de difracción de rayos X reveló la cristalización de este material en una estructura monoclínica similar a la perovskita, grupo espacial P21 /n (#14). Por otra parte, las imágenes de microscopía electrónica de barrido y microscopía de fuerza atómica revelaron que la morfología de la superficie es esencialmente policristalina, con tamaños de grano medios entre 177 y 188 nm. Se aplicó la espectroscopia dispersiva de rayos X mostrando en el material La, Fe, Co y O en las proporciones estequiométricas esperadas. Las curvas de histéresis magnética revelan el carácter ferromagnético de este material para diferentes temperaturas evaluadas. Además, las curvas de respuesta I-V muestran un comportamiento similar al de un semiconductor con una figura de exponente de mérito de 1.53 del tipo varistor. El comportamiento de semiconductor ferromagnético sugiere que la ferrocobaltita lantánida La2FeCoO6 tiene una potencial aplicación en dispositivos espintrónicos. Se efectuaron cálculos ab inicio de las propiedades electrónicas y termodinámicas para la ferrocobaltita lantánida La2FeCoO6 . Para efectuar los cálculos se usó GGA+U para incluir la energía de intercambio y correlación con la corrección del potencial de Hubbard indicado para los átomos de Fe y Co. Por medio de estos cálculos se estableció que la La2FeCoO6 se comporta como un semiconductor, con un gap de energı́a de E g = 2,35 eV . Se observaron fuertes hibridaciones entre los orbitales de O-2p en la banda de valencia con los estados Fe 2+ -3d y Co 4+ -3d permiten explicar la naturaleza ferromagnética del material a través del mecanismo de superintercambio entre estados de alto espı́n de Fe 2+ con estados de bajo espı́n de Co 4+ mediado por los orbitales O 2− . La dependencia del calor especı́fico con respecto a la temperatura y la presión, el coeficiente de expansión térmica, la temperatura de Debye y el parámetro de Grüneisen, se calcularon a partir de la ecuación de estado utilizando el modelo de cuasi-armónico de Debye. Se observa que los resultados obtenidos para este material a nivel teórico son compatibles con los resultados experimentales reportados. (Texto tomado de la fuente)In this research is reported the synthesis for the lanthanide ferrocobaltite La2FeCoO6 using the modified Pechini route. The experimental study was carried out of structural, morphological and magnetic properties and density functional theory was used for studying energy bands, the density of states and termophysical properties of this perovskite. The Rietveld refinement of the experimental patterns of X-ray diffraction reveald the crystallization of this material in a monoclinic structure belonging to the space group P21/n (#14). Besides, the images of scanning electron microscope (SEM) and atomic force microscope (AFM) reveled that the morphologic of the sample is esscentially polycrystaline distribution wich is formed by grains of random sizes and shapes between 177 and 188 nm. Dispersive X-ray spectroscopy was applied showing in the material La, Fe, Co and O in the expected stoichiometric proportions. The magnetic hysteresis curves reveal the ferromagnetic character of this material for different evaluated temperatures. In addition, the I-V response curves show behavior similar to a semiconductor with an exponent of merit figure of 1.53 of the varistor type. The ferromagnetic semiconductor behavior suggests that lanthanide ferrocobaltite La2FeCoO6 has a potential application in spintronic devices. Ab initio calculations of the electronic and thermodynamic properties for the ferrocobaltite of the perovskite-type La2FeCoO6 are reported. To carry out the calculations, GGA+U was used to include the energy of exchange and correlation with the correction of the Hubbard potential indicated for the Fe and Co atoms. Through these calculations it was established that La2FeCoO6 behaves like a semiconductor, with an energy gap of E g = 2,35 eV . Strong hybridizations were observed between the O-2p orbitals in the valence band with the Fe 2+ -3d and Co 4+ − 3d states, allowing to explain the ferromagnetic nature of the material through the super-exchange mechanism between high-spin states of F e 2+ with low-spin states of Co 4+ mediated by O 2− orbitals. The dependence of specific heat with respect to temperature and pressure, as well as the coefficient of thermal expansion, the Debye temperature, and the Grüneisen parameter were calculated from the equation of state, using the quasi-harmonic Debye model. Theoretical results obtained are comparable with the experimental values obtained in the literature.MaestríaMagíster en Ciencias - FísicaFísica de Nuevos Materiales.xvii, 93 páginasapplication/pdfspaUniversidad Nacional de ColombiaBogotá - Ciencias - Maestría en Ciencias - FísicaFacultad de CienciasBogotá,ColombiaUniversidad Nacional de Colombia - Sede Bogotá530 - Física::537 - Electricidad y electrónica530 - Física::538 - MagnetismoMineralesMinerales de sulfuroQuímica fisiológicaOresSulphide mineralsPhysiological chemistryPerovskita dobleMétodo modificado de PechiniRespuesta ferromagnéticaEstructura electrónicaDependencia de los parámetros termodinámicos con la temperaturaDouble perovskitePechini methodFerromagnetic responseElectronic strutureTemperature thermodynamical parameters dependenceAspectos teóricos y experimentales de la ferrocobaltita lantánida La2FeCoO6Theoretical and experimental aspects of lanthanide ferrocobaltite La2FeCoO6Trabajo de grado - Maestríainfo:eu-repo/semantics/masterThesisinfo:eu-repo/semantics/acceptedVersionDataPaperTexthttp://purl.org/redcol/resource_type/TMSami Vasala and Maarit Karppinen. 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Journal of Physics: Condensed Matter, 25(23):235401, may 2013.Público generalLICENSElicense.txtlicense.txttext/plain; charset=utf-85879https://repositorio.unal.edu.co/bitstream/unal/84219/5/license.txteb34b1cf90b7e1103fc9dfd26be24b4aMD55ORIGINAL52979798-2023.pdf52979798-2023.pdfTesis de Maestria en Ciencias - Físicaapplication/pdf14144767https://repositorio.unal.edu.co/bitstream/unal/84219/6/52979798-2023.pdfae3ab1ac7758c1d0a449303ed973aca0MD56THUMBNAIL52979798-2023.pdf.jpg52979798-2023.pdf.jpgGenerated Thumbnailimage/jpeg4312https://repositorio.unal.edu.co/bitstream/unal/84219/7/52979798-2023.pdf.jpg6060257a147217923d36c75679d75b3fMD57unal/84219oai:repositorio.unal.edu.co:unal/842192023-08-09 23:04:27.603Repositorio Institucional Universidad Nacional de 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