{"id":80118,"date":"2018-03-09T23:26:02","date_gmt":"2018-03-09T23:26:02","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/estudio-computacional-de-centros-complejos-en-materiales-impurificados-efecto-del-campo-electrico-del-resto-de-la-red\/"},"modified":"2018-03-09T23:26:02","modified_gmt":"2018-03-09T23:26:02","slug":"estudio-computacional-de-centros-complejos-en-materiales-impurificados-efecto-del-campo-electrico-del-resto-de-la-red","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/fisica\/estudio-computacional-de-centros-complejos-en-materiales-impurificados-efecto-del-campo-electrico-del-resto-de-la-red\/","title":{"rendered":"Estudio computacional de centros complejos en materiales impurificados: efecto del campo el\u00e9ctrico del resto de la red."},"content":{"rendered":"<h2>Tesis doctoral de <strong> Juan  Mar\u00eda Garcia Lastra <\/strong><\/h2>\n<p>La tesis se enmarca dentro del estudio computacional de materiales i\u00f3nicos impurificados con metales de transici\u00f3n y tierras raras. La simulaci\u00f3n computacional se ha llevado a cabo mediante t\u00e9cnicas de c\u00e1lculo basadas en la teor\u00eda del funcional de la densidad (dft) y en metodolog\u00edas post-hartree-fock (caspt2). Para estudiar los diferentes sistemas se ha empleado el modelo cluster.  los sistemas estudiados comparten la caracter\u00edstica com\u00fan de la complejidad, aunque \u00e9sta puede ser debida a motivos muy diversos: centros de baja simetr\u00eda, impurezas jahn-teller, mol\u00e9culas como impurezas o impurezas con un n\u00famero at\u00f3mico alto. Se ha hecho especial hincapi\u00e9 en el efecto que produce el potencial electrost\u00e1tico del resto de la red sobre los diferentes complejos. los centros estudiados han sido los siguientes: &#8211; par fe3+-o2- en perovskitas c\u00fabicas &#8211; mol\u00e9cula de reo42- en kcl &#8211; lantanidos trivalentes en elpasolitas c\u00fabicas &#8211; mn2+ en perovsditas c\u00fabicas, mediante la t\u00e9cnica ksced &#8211; iones jahn-teller cu2+ y ni+ en perovskitas c\u00fabicas y en capas &#8211; i\u00f3n la2+ en bafcl y srfcl &#8211; centros cro69- en el rub\u00ed, la esmeralda y la alejandrita. se ha determinado cual es el origen en la diferencia de color en estas tres piedras preciosas.<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Estudio computacional de centros complejos en materiales impurificados: efecto del campo el\u00e9ctrico del resto de la red.<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Estudio computacional de centros complejos en materiales impurificados: efecto del campo el\u00e9ctrico del resto de la red. <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Juan  Mar\u00eda Garcia Lastra <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Cantabria<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 26\/05\/2006<\/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> Maria Teresa Barriuso Perez<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: johan Spaeth <\/li>\n<li> Artacho (vocal)<\/li>\n<li>claude Daul (vocal)<\/li>\n<li>cornelis De graaf (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Juan Mar\u00eda Garcia Lastra La tesis se enmarca dentro del estudio computacional de materiales i\u00f3nicos impurificados con [&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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