{"id":108770,"date":"2018-03-11T10:33:48","date_gmt":"2018-03-11T10:33:48","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/molecular-kondo-problem-first-principles-approach-for-scanning-tunneling-microscope-studies\/"},"modified":"2018-03-11T10:33:48","modified_gmt":"2018-03-11T10:33:48","slug":"molecular-kondo-problem-first-principles-approach-for-scanning-tunneling-microscope-studies","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/molecular-kondo-problem-first-principles-approach-for-scanning-tunneling-microscope-studies\/","title":{"rendered":"Molecular kondo problem: first-principles approach for scanning-tunneling microscope studies"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Richard Koryt\u00e1r <\/strong><\/h2>\n<p>Kondo resonances are ubiquitous in molecular  electronics experiments and scanning tunneling microscopies of molecular  adsorbates. Still, a common theoretical framework for understanding,  interpretation and prediction of these experiments is lacking. This is attributed to  the complexity of molecular systems, where common knowledge is likely to  fail and atomistic ab-initio methods are needed.  this work is hoped to be a contribution to the quest for a new feasible computational  scheme for kondo systems. We use the wannier function method to transform the  standard kohn-sham electronic structure to a localized basis set. This allows  for a separation of electronic degrees of freedom as in the anderson model.  the method is firstly examined in the classical impurity problem: the cobalt  impurity in the face-centered copper matrix.   the second system of interest is a metal-organic molecule  (copper phthalocyanine)  adsorbed on the silver surface. The wannier approach proves to be able to  obtain molecular orbitals in the presence of the silver substrate.  the study of molecule-substrate hybridization provides an important insight  into the experimentally observed kondo effect. A model hamiltonian is proposed,  which is solved in the non-crossing approximation. The spectral function  obtained is directly related to the experimental differential conductance.  since the limitations of our approach are mostly given by the limitations  of the underlying one-particle electronic structure (kohn-sham and local density  approximation), we conclude that our approach presents a feasible way to  simulate multi-orbital kondo systems.<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Molecular kondo problem: first-principles approach for scanning-tunneling microscope studies<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Molecular kondo problem: first-principles approach for scanning-tunneling microscope studies <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Richard Koryt\u00e1r <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Aut\u00f3noma de barcelona<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 30\/05\/2011<\/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>Nicolas Lorente Palacios<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: rosa Monreal velez <\/li>\n<li>richard Hlubina (vocal)<\/li>\n<li>  (vocal)<\/li>\n<li>  (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Richard Koryt\u00e1r Kondo resonances are ubiquitous in molecular electronics experiments and scanning tunneling microscopies of molecular adsorbates. [&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 center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"tablet":{"background-color":"","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"mobile":{"background-color":"","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""}},"ast-content-background-meta":{"desktop":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"tablet":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"mobile":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""}},"footnotes":""},"categories":[1],"tags":[29951,217871,217870,27993],"class_list":["post-108770","post","type-post","status-publish","format-standard","hentry","category-sin-categoria","tag-nicolas-lorente-palacios","tag-richard-hlubina","tag-richard-korytar","tag-rosa-monreal-velez"],"_links":{"self":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts\/108770","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/comments?post=108770"}],"version-history":[{"count":0,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts\/108770\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/media?parent=108770"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/categories?post=108770"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/tags?post=108770"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}