Quantum characterization of materials using the density functional theory
Theoretical characterization of materials, from quantum mechanics, reveals entirely novel aspects. Its implementation requires prior knowledge of its crystalline structure, the atoms that compose it and their positions in it (First Principles). Solving the Schrodinger's equation is possible to...
| Main Authors: | , |
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| Format: | Online |
| Language: | spa |
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Universidad Pedagógica y Tecnológica de Colombia - UPTC
2014
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| Subjects: | |
| Online Access: | https://revistas.uptc.edu.co/index.php/ingenieria_sogamoso/article/view/3444 |
| _version_ | 1801706685444653056 |
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| author | Uribe-Suárez, Carlos Alberto Hernández-Ramos, Ricardo |
| author_facet | Uribe-Suárez, Carlos Alberto Hernández-Ramos, Ricardo |
| author_sort | Uribe-Suárez, Carlos Alberto |
| collection | OJS |
| description | Theoretical characterization of materials, from quantum mechanics, reveals entirely novel aspects. Its implementation requires prior knowledge of its crystalline structure, the atoms that compose it and their positions in it (First Principles). Solving the Schrodinger's equation is possible to know the energy ofthe crystalline system and with it the value of the parameter of the network that minimizes it. With these are determined the values of energy in different directions of first Brillouin zone or band structure, finally this information leads to the mechanical, electrical and optical characterization of material |
| format | Online |
| id | oai:oai.revistas.uptc.edu.co:article-3444 |
| institution | Revista Ingeniería, Investigación y Desarrollo |
| language | spa |
| publishDate | 2014 |
| publisher | Universidad Pedagógica y Tecnológica de Colombia - UPTC |
| record_format | ojs |
| spelling | oai:oai.revistas.uptc.edu.co:article-34442017-08-30T01:17:35Z Quantum characterization of materials using the density functional theory Caracterización cuantica de materiales mediante la teoría de la funcional densidad Uribe-Suárez, Carlos Alberto Hernández-Ramos, Ricardo DFT LAPW band structure dielectric function first principles dft lapw estructuta de bandas función dieléctrica primeros principios Theoretical characterization of materials, from quantum mechanics, reveals entirely novel aspects. Its implementation requires prior knowledge of its crystalline structure, the atoms that compose it and their positions in it (First Principles). Solving the Schrodinger's equation is possible to know the energy ofthe crystalline system and with it the value of the parameter of the network that minimizes it. With these are determined the values of energy in different directions of first Brillouin zone or band structure, finally this information leads to the mechanical, electrical and optical characterization of material La caracterización teórica de materiales a la luz de la mecánica cuántica, revela aspectos completamente novedosos. Su implementación requiere del conocimiento previo de su estructura cristalina, los átomos que la componen y sus posiciones en ella (Primeros Principios). Resolviendo la ecuación de Schrodinger, es posible conocer la energía del sistema cristalino y con ella el valor del parámetro de red que la minimiza. Con estos se determinan los valores de energía en diferentes direcciones de primera zona de Brillouin o estructura de bandas., finalmente esta información conduce a la caracterización mecánica, eléctrica y óptica del material. Universidad Pedagógica y Tecnológica de Colombia - UPTC 2014-12-02 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion application/pdf https://revistas.uptc.edu.co/index.php/ingenieria_sogamoso/article/view/3444 10.19053/1900771X.3444 Ingeniería Investigación y Desarrollo; Vol. 14 No. 2: julio-diciembre de 2014; 11-13 Ingeniería Investigación y Desarrollo; Vol. 14 Núm. 2: julio-diciembre de 2014; 11-13 2422-4324 1900-771X spa https://revistas.uptc.edu.co/index.php/ingenieria_sogamoso/article/view/3444/3079 Derechos de autor 2014 Ingeniería Investigación y Desarrollo |
| spellingShingle | DFT LAPW band structure dielectric function first principles dft lapw estructuta de bandas función dieléctrica primeros principios Uribe-Suárez, Carlos Alberto Hernández-Ramos, Ricardo Quantum characterization of materials using the density functional theory |
| title | Quantum characterization of materials using the density functional theory |
| title_alt | Caracterización cuantica de materiales mediante la teoría de la funcional densidad |
| title_full | Quantum characterization of materials using the density functional theory |
| title_fullStr | Quantum characterization of materials using the density functional theory |
| title_full_unstemmed | Quantum characterization of materials using the density functional theory |
| title_short | Quantum characterization of materials using the density functional theory |
| title_sort | quantum characterization of materials using the density functional theory |
| topic | DFT LAPW band structure dielectric function first principles dft lapw estructuta de bandas función dieléctrica primeros principios |
| topic_facet | DFT LAPW band structure dielectric function first principles dft lapw estructuta de bandas función dieléctrica primeros principios |
| url | https://revistas.uptc.edu.co/index.php/ingenieria_sogamoso/article/view/3444 |
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