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: | Article |
| Language: | Spanish |
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Universidad Pedagógica y Tecnológica de Colombia
2014-12-01
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| Series: | Ingeniería Investigación y Desarrollo |
| Subjects: | |
| Online Access: | http://revistas.uptc.edu.co/revistas/index.php/ingenieria_sogamoso/article/view/3444 |
| _version_ | 1818443524327079936 |
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| author | Carlos Alberto Uribe-Suárez Ricardo Hernández-Ramos |
| author_facet | Carlos Alberto Uribe-Suárez Ricardo Hernández-Ramos |
| author_sort | Carlos Alberto Uribe-Suárez |
| collection | DOAJ |
| 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 |
| first_indexed | 2024-12-14T19:01:24Z |
| format | Article |
| id | doaj.art-20d4332363204a4eb4b53a538bcc7743 |
| institution | Directory Open Access Journal |
| issn | 1900-771X 2422-4324 |
| language | Spanish |
| last_indexed | 2024-12-14T19:01:24Z |
| publishDate | 2014-12-01 |
| publisher | Universidad Pedagógica y Tecnológica de Colombia |
| record_format | Article |
| series | Ingeniería Investigación y Desarrollo |
| spelling | doaj.art-20d4332363204a4eb4b53a538bcc77432022-12-21T22:50:56ZspaUniversidad Pedagógica y Tecnológica de ColombiaIngeniería Investigación y Desarrollo1900-771X2422-43242014-12-01142111310.19053/1900771X.34442941Quantum characterization of materials using the density functional theoryCarlos Alberto Uribe-Suárez0Ricardo Hernández-Ramos1Escuela de Ingeniería de Minas, Uptc. Grupo inv. GEAM.Escuela de Ingeniería Geológica, Uptc. Grupo inv. GEAMTheoretical 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 materialhttp://revistas.uptc.edu.co/revistas/index.php/ingenieria_sogamoso/article/view/3444dftlapwestructuta de bandasfunción dieléctricaprimeros principios |
| spellingShingle | Carlos Alberto Uribe-Suárez Ricardo Hernández-Ramos Quantum characterization of materials using the density functional theory Ingeniería Investigación y Desarrollo dft lapw estructuta de bandas función dieléctrica primeros principios |
| title | Quantum characterization of materials using the density functional theory |
| 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 estructuta de bandas función dieléctrica primeros principios |
| url | http://revistas.uptc.edu.co/revistas/index.php/ingenieria_sogamoso/article/view/3444 |
| work_keys_str_mv | AT carlosalbertouribesuarez quantumcharacterizationofmaterialsusingthedensityfunctionaltheory AT ricardohernandezramos quantumcharacterizationofmaterialsusingthedensityfunctionaltheory |