AB-INITIO studies of the structural and electronic properties of vanadium nitride
Estudios AB-INITIO de las propiedades estructurales y electrónicas del nitruro de vanadio
| dc.creator | González Hernandez, Rafael Julián | |
| dc.creator | Rodríguez Mártinez, Jairo Arbey | |
| dc.creator | López Pérez, William Rafael | |
| dc.date | 2007-06-01 | |
| dc.date.accessioned | 2022-12-15T15:57:51Z | |
| dc.date.available | 2022-12-15T15:57:51Z | |
| dc.identifier | https://revistas.unimilitar.edu.co/index.php/rcin/article/view/1082 | |
| dc.identifier | 10.18359/rcin.1082 | |
| dc.identifier.uri | https://repositorioslatinoamericanos.uchile.cl/handle/2250/5355437 | |
| dc.description | In 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. | en-US |
| dc.description | En 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). | es-ES |
| dc.format | application/pdf | |
| dc.language | spa | |
| dc.publisher | Universidad Militar Nueva Granada | es-ES |
| dc.relation | https://revistas.unimilitar.edu.co/index.php/rcin/article/view/1082/819 | |
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| dc.rights | Derechos de autor 2016 Ciencia e Ingeniería Neogranadina | es-ES |
| dc.rights | https://creativecommons.org/licenses/by-nc-nd/4.0 | es-ES |
| dc.source | Ciencia e Ingenieria Neogranadina; Vol. 17 No. 1 (2007); 23-33 | en-US |
| dc.source | Ciencia e Ingeniería Neogranadina; Vol. 17 Núm. 1 (2007); 23-33 | es-ES |
| dc.source | Ciencia e Ingeniería Neogranadina; v. 17 n. 1 (2007); 23-33 | pt-BR |
| dc.source | 1909-7735 | |
| dc.source | 0124-8170 | |
| dc.subject | LAPW- method | en-US |
| dc.subject | VN | en-US |
| dc.subject | density of states | en-US |
| dc.subject | band structure | en-US |
| dc.subject | método LAPW | es-ES |
| dc.subject | VN | es-ES |
| dc.subject | densidad de estados | es-ES |
| dc.subject | estructura de bandas | es-ES |
| dc.title | AB-INITIO studies of the structural and electronic properties of vanadium nitride | en-US |
| dc.title | Estudios AB-INITIO de las propiedades estructurales y electrónicas del nitruro de vanadio | es-ES |
| dc.type | info:eu-repo/semantics/article | |
| dc.type | info:eu-repo/semantics/publishedVersion |