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...

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Autores:
Tipo de recurso:
http://purl.org/coar/resource_type/c_6595
Fecha de publicación:
2014
Institución:
Universidad Pedagógica y Tecnológica de Colombia
Repositorio:
RiUPTC: Repositorio Institucional UPTC
Idioma:
spa
OAI Identifier:
oai:repositorio.uptc.edu.co:001/12224
Acceso en línea:
https://revistas.uptc.edu.co/index.php/ingenieria_sogamoso/article/view/3444
https://repositorio.uptc.edu.co/handle/001/12224
Palabra clave:
DFT
LAPW
band structure
dielectric function
first principles
dft
lapw
estructuta de bandas
función dieléctrica
primeros principios
Rights
License
Derechos de autor 2014 Ingeniería Investigación y Desarrollo
Description
Summary: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