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dc.contributor.authorGonzález Hernandez, Rafael Julián
dc.contributor.authorRodríguez Mártinez, Jairo Arbey
dc.contributor.authorLópez Pérez, William Rafael
dc.date.accessioned2020-01-08T19:06:45Z
dc.date.available2020-01-08T19:06:45Z
dc.date.issued2007-06-01
dc.identifierhttps://revistas.unimilitar.edu.co/index.php/rcin/article/view/1082
dc.identifier10.18359/rcin.1082
dc.identifier.urihttp://hdl.handle.net/10654/33182
dc.descriptionIn this paper, first principles-or-ab-initio- calculations of structural and electronic properties of vanadium nitride in the phases sodium chloride, cesium chloride, zincblende and wurtzite are presented. It has been found that NaCl phase is the most stable structure for this compound, with lattice parameter a=4.12 A and bulk modulus Bo= 305 GPa. Calculations were performed in the framework of Density Functional Theory (DFT), using Full Potential Linearized Augmented Plane Wave Method (FP-LAPW). Exchange and correlation effects were treated with Generalized Gradient Approximation (GGA) implemented in the Perdew-Burke-Ernzerhof (PBE) method.eng
dc.descriptionEn este estudio se presentan las propiedades estructurales y electrónicas del compueston nitruro de vanadio VN en las estructuras cloruro de sodio (NaCl), cloruro de cesio (CsCl), blenda de zinc (ZnBl) y wurzita usando cálculos de primeros principios o ab-initio. Se encontró que la fase NaCl es la estructura de cristalización más estable para este compuesto, con parámetro de red a=4.12 A y módulo de volumen Bo= 305 GPa. Los cálculos se realizaron en el marco de la Teoría del Funcional Densidad (DFT), usando el método de Ondas Planas Aumentadas y Linealizadas (FP-LAPW). Los efectos de intercambio y correlación se trataron dentro de la Aproximación del Gradiente Generalizado (GGA), implementada en el método Perdew-Burke-Ernzerhof (PBE).  spa
dc.formatapplication/pdf
dc.language.isospa
dc.publisherUniversidad Militar Nueva Granadaspa
dc.rightsDerechos de autor 2016 Ciencia e Ingeniería Neogranadinaspa
dc.rightshttps://creativecommons.org/licenses/by-nc-nd/4.0spa
dc.sourceCiencia e Ingenieria Neogranadina; Vol 17 No 1 (2007); 23-33eng
dc.sourceCiencia e Ingeniería Neogranadina; Vol. 17 Núm. 1 (2007); 23-33spa
dc.sourceCiencia e Ingeniería Neogranadina; v. 17 n. 1 (2007); 23-33por
dc.source1909-7735
dc.source0124-8170
dc.titleAB-INITIO studies of the structural and electronic properties of vanadium nitrideeng
dc.titleEstudios AB-INITIO de las propiedades estructurales y electrónicas del nitruro de vanadiospa
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:eu-repo/semantics/publishedVersion
dc.relation.referenceshttps://revistas.unimilitar.edu.co/index.php/rcin/article/view/1082/819
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dc.subject.proposalLAPW- methodeng
dc.subject.proposalVNeng
dc.subject.proposaldensity of stateseng
dc.subject.proposalband structureeng
dc.subject.proposalmétodo LAPWspa
dc.subject.proposalVNspa
dc.subject.proposaldensidad de estadosspa
dc.subject.proposalestructura de bandasspa


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