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Computational calculation of the magnetic properties of MnO/ZnO superlattice

Cálculo computacional de las propiedades magnéticas de la superred MnO/ZnO

dc.creatorEspitia-Rico, Miguel J.
dc.creatorDíaz-Forero, John H.
dc.date2016-01-30
dc.date.accessioned2021-03-18T21:06:43Z
dc.date.available2021-03-18T21:06:43Z
dc.identifierhttps://revistas.itm.edu.co/index.php/tecnologicas/article/view/586
dc.identifier10.22430/22565337.586
dc.identifier.urihttp://test.repositoriodigital.com:8080/handle/123456789/11677
dc.descriptionFirst-principle calculations were performed in order to investigate the structural, electronic and magnetic properties of 1x1 MnO/ZnO superlattice in the wurtzite-type structure. The full-potential linearized augmented-plane-wave (FP-LAPW) method was used, as implemented in the WIEN2k computational code. Exchange and correlation effects are treated using the generalized gradient approximation (GGA) of PerdewBurke-Ernzerhof (PBE). The analyze of the structural properties show that the value of the bulk moduli is high, therefore is quite rigid and this feature makes them good candidates for possible application in devices that have to operate at high temperatures, under high power, and in hard coatings. The electronic density studies show that the MnO/ZnO superlattice have a half-metallic behavior with a magnetic spin polarization of 100% and a magnetic moment of 5 µβ/atom-Mn in the ground state. The ferromagnetic state comes from the hybridization of the Mn-3d and O-2p states that cross the Fermi level. This superlattice is a good candidate for spintronic applications.en-US
dc.descriptionEn este trabajo se realizaron cálculos por primeros principios basados en la Teoría del Funcional de la Densidad, con el fin de investigar las propiedades estructurales, electrónicas y magnéticas de la superred MnO/ZnO en la estructura wurtzita. Se utilizó el método Ondas Plana Aumentadas y Linealizadas Potencial Completo (FP LAPW), tal como está implementado en el código computacional Wien2k. Los efectos de intercambio y de correlación entre los electrones fueron tratados por medio de la Aproximación de Gradiente Generalizado (GGA) de Pedew, Burke y Ernzerhof (PBE). El análisis de las propiedades estructurales muestran que el valor del módulo de volumen es alto, por tanto, esta superred es bastante rígida y es buena candidata para aplicaciones en dispositivos que deban trabajar altas temperaturas, altas potencias y en recubrimientos duros. Los estudios de la densidad estados muestran que la superred posee un comportamiento semimetálicos con polarización de espín en el estado base del 100% y un momento magnético de 5 μβ/atomo-Mn, el estado ferromagnético proviene de la hibridación y polarización de los estados Mn-3d en mayor contribución y de los orbitales O-2p en menor contribución que atraviesan el nivel de Fermi. Debido a esta propiedad la superred puede ser potencialmente usada en espintrónica.es-ES
dc.formatapplication/pdf
dc.languagespa
dc.publisherInstituto Tecnológico Metropolitano (ITM)en-US
dc.relationhttps://revistas.itm.edu.co/index.php/tecnologicas/article/view/586/613
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dc.rightsCopyright (c) 2017 Tecno Lógicasen-US
dc.sourceTecnoLógicas; Vol. 19 No. 36 (2016); 41-48en-US
dc.sourceTecnoLógicas; Vol. 19 Núm. 36 (2016); 41-48es-ES
dc.source2256-5337
dc.source0123-7799
dc.subjectDFTen-US
dc.subjectsuperlatticeen-US
dc.subjectmagnetic propertiesen-US
dc.subjectmagnetic momenten-US
dc.subjecthalf-metallic ferromagnetismen-US
dc.subjectDFTes-ES
dc.subjectsuperredes-ES
dc.subjectpropiedades magnéticases-ES
dc.subjectmomento magnéticoes-ES
dc.subjectferromagnetismo semimetálicoes-ES
dc.titleComputational calculation of the magnetic properties of MnO/ZnO superlatticeen-US
dc.titleCálculo computacional de las propiedades magnéticas de la superred MnO/ZnOes-ES
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:eu-repo/semantics/publishedVersion
dc.typeResearch Papersen-US
dc.typeArtículos de investigaciónes-ES


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