{"id":30244,"date":"2018-03-09T09:23:46","date_gmt":"2018-03-09T09:23:46","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/dinamica-molecular-cuantica-semiempa%c2%adrica-de-las-fases-condensales-del-se-y-te\/"},"modified":"2018-03-09T09:23:46","modified_gmt":"2018-03-09T09:23:46","slug":"dinamica-molecular-cuantica-semiempa%c2%adrica-de-las-fases-condensales-del-se-y-te","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/dinamica-molecular-cuantica-semiempa%c2%adrica-de-las-fases-condensales-del-se-y-te\/","title":{"rendered":"Din\u00e1mica molecular cu\u00e1ntica semiemp\u00edrica de las fases condensales del se y te"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Daniel Molina Marinas <\/strong><\/h2>\n<p>Esta tesis presenta un estudio formal y te\u00f3rico de las fases condensadas del selenio y el teluro, principalmente de las fases l\u00edquidas. Para ello se ha empleado la t\u00e9cnica de simulaci\u00f3n de la din\u00e1mica molecular tight-binding.  dicha t\u00e9cnica consiste en la integraci\u00f3n de un tratamiento energ\u00e9tico basado en hamiltonianos tight binding semiemp\u00edricos dentro de un esquema de simulaci\u00f3n cl\u00e1sico como es la din\u00e1mica molecular.  la elecci\u00f3n de dicho m\u00e9todo para el estudio del selenio y el teluro resulta adecuada, teniendo en cuenta la naturaleza de estos materiales.  los dos elementos son calc\u00f3genos y presentan una interrelaci\u00f3n considerable entre sus propiedades electr\u00f3nicas y estructurales. Ello es debido a la naturaleza covalente de los enlaces que forman y a las estructuras que componen, todas ellas caracterizadas por una baja coordinaci\u00f3n. Por este \u00faltimo motivo, los datos experimentales disponibles no son capaces de resolver la estructura topol\u00f3gica de estos materiales, raz\u00f3n por la que un estudio te\u00f3rico de este corte puede aportar informaci\u00f3n \u00fatil al respecto.  tambi\u00e9n se analiza la estructura electr\u00f3nica de los materiales y la transici\u00f3n semiconductor-metal que sufren en el estado l\u00edquido, junto con los posibles mecanismos estructurales asociados a dicha transici\u00f3n.  se eval\u00faan las fases l\u00edquidas del selenio, del teluro y de la aleaci\u00f3n. se ajustan los hamiltonianos tight binding a curvas de energ\u00eda de cohesi\u00f3n de diversas fases cristalinas y a densidades de estados electr\u00f3nicos y estructuras de bandas. Estas propieddes se obtienen mediante diversos programas de c\u00e1lculo basados en teor\u00eda del funcional de la densidad para sistemas electr\u00f3nicos. Una vez ajustados los modelos se pasa a la fase de la simulaci\u00f3n.  para \u00e9stas \u00faltimas se ha desarrollado un programa de din\u00e1mica molecular tight binding paralelo (adaptado a sistemas de procesamiento de memoria distribuida) capaz de realizar promedios es<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Din\u00e1mica molecular cu\u00e1ntica semiemp\u00edrica de las fases condensales del se y te<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Din\u00e1mica molecular cu\u00e1ntica semiemp\u00edrica de las fases condensales del se y te <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Daniel Molina Marinas <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Aut\u00f3noma de Madrid<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 21\/05\/2004<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n<h3>Direcci\u00f3n y tribunal<\/h3>\n<ul>\n<li><strong>Director de la tesis<\/strong>\n<ul>\n<li>Enrique Lomba Garc\u00eda<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: pedro Tarazona lafarga <\/li>\n<li> Fern\u00e1ndez abascal Jos\u00e9 Luis (vocal)<\/li>\n<li>enrique Chac\u00f3n fuertes (vocal)<\/li>\n<li>elvira Guardia manuel (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Daniel Molina Marinas Esta tesis presenta un estudio formal y te\u00f3rico de las fases condensadas del selenio [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"site-sidebar-layout":"default","site-content-layout":"","ast-site-content-layout":"","site-content-style":"default","site-sidebar-style":"default","ast-global-header-display":"","ast-banner-title-visibility":"","ast-main-header-display":"","ast-hfb-above-header-display":"","ast-hfb-below-header-display":"","ast-hfb-mobile-header-display":"","site-post-title":"","ast-breadcrumbs-content":"","ast-featured-img":"","footer-sml-layout":"","theme-transparent-header-meta":"","adv-header-id-meta":"","stick-header-meta":"","header-above-stick-meta":"","header-main-stick-meta":"","header-below-stick-meta":"","astra-migrate-meta-layouts":"default","ast-page-background-enabled":"default","ast-page-background-meta":{"desktop":{"background-color":"var(--ast-global-color-4)","background-image":"","background-repeat":"repeat","background-position":"center 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