{"id":132503,"date":"1996-01-01T00:00:00","date_gmt":"1996-01-01T00:00:00","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/estudio-aipi-ab-initio-perturbed-ion-de-estructuras-puras-y-dopadas-de-granate-espinela-y-rutilo\/"},"modified":"1996-01-01T00:00:00","modified_gmt":"1996-01-01T00:00:00","slug":"estudio-aipi-ab-initio-perturbed-ion-de-estructuras-puras-y-dopadas-de-granate-espinela-y-rutilo","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/fisica\/estudio-aipi-ab-initio-perturbed-ion-de-estructuras-puras-y-dopadas-de-granate-espinela-y-rutilo\/","title":{"rendered":"Estudio aipi (ab initio perturbed ion) de estructuras puras y dopadas de granate, espinela y rutilo."},"content":{"rendered":"<h2>Tesis doctoral de <strong>  Igualada Ortega Juan  Antonio <\/strong><\/h2>\n<p>La quimica computacional del estado solido cuento hoy en dia con herramientas que permiten realizar calculos de estructura electronica basados en la resolucion, con mayor o menor grado de aproximacion, de la ecuacion de schrodinger. La utilizacion de la aproximacion de hartree-fock sobre clusters definidos como agregados de atomos, embebidos en una red cristalina, cuenta hoy con una experiencia considerable en la definicion de conjuntos de bases adecuados.  la realizacion se ha hecho en base a calculos mecanocuanticos ab initio, empleando la version mas reciente del metodo aipi (ab initio perturbed ion) para el estudio riguroso de la estructura electronica de diferentes estructuras cristalinas ionicas, en particular estructuras de interes ceramico, analizando su estabilidad relativa, parametros reticulares y bulk modulus, asi como el efecto de impurezas substitucionales sobre las propiedades locales. El metodo aipi nos ha permitido igualmente la evaluacion de las energias defectivas, distorsiones de la geometria y cambios en las constantes de fuerza y frecuencia vibracionales, producidos por el proceso de dopaje.<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Estudio aipi (ab initio perturbed ion) de estructuras puras y dopadas de granate, espinela y rutilo.<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Estudio aipi (ab initio perturbed ion) de estructuras puras y dopadas de granate, espinela y rutilo. <\/li>\n<li><strong>Autor:<\/strong>\u00a0  Igualada Ortega Juan  Antonio <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Jaume i de castell\u00f3n<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 01\/01\/1996<\/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>Juan  Manuel Andres Bort<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: Estanislao Silla Santos <\/li>\n<li>Rosa M\u00aa Llusar Barelles (vocal)<\/li>\n<li> Longo Da Silva Elson (vocal)<\/li>\n<li>Enrique Canadell Casanova (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Igualada Ortega Juan Antonio La quimica computacional del estado solido cuento hoy en dia con herramientas que [&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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