{"id":2381,"date":"2024-04-11T08:39:39","date_gmt":"2024-04-11T06:39:39","guid":{"rendered":"http:\/\/10.128.3.28\/?page_id=2381"},"modified":"2025-07-23T14:24:11","modified_gmt":"2025-07-23T12:24:11","slug":"proyecto-efect-of-oxygen-vacancies-in-bismut-oxide-energy-loss-near-edge-structure-spectra-by-ab-initio-simulations","status":"publish","type":"page","link":"https:\/\/computaex.es\/en\/proyecto-efect-of-oxygen-vacancies-in-bismut-oxide-energy-loss-near-edge-structure-spectra-by-ab-initio-simulations\/","title":{"rendered":"Efect of oxygen vacancies in bismut oxide Energy-Loss Near-Edge Structure spectra by ab initio simulations"},"content":{"rendered":"<div class=\"field field-name-field-proy-investigadores field-type-text-long field-label-above\">\n<div class=\"field-label\" style=\"text-align: justify;\"><strong>Researchers:\u00a0<\/strong><\/div>\n<div class=\"field-items\" style=\"text-align: justify;\">\n<div class=\"field-item even\">\n<ul>\n<li>Francesca Peir\u00f3 (I.P.),\u00a0Javier Blanco Portals, Sonia Estrade Albiol and Catalina Coll Benejam. (<a href=\"http:\/\/www.ub.edu\/\">Universitat de Barcelona<\/a>).<\/li>\n<\/ul>\n<\/div>\n<\/div>\n<\/div>\n<div class=\"field field-name-field-proy-descripcion field-type-text-long field-label-above\" style=\"text-align: justify;\">\n<div class=\"field-label\"><strong>Description:\u00a0<\/strong><\/div>\n<div class=\"field-items\">\n<div class=\"field-item even\">\n<p>Proyecto asignado a trav\u00e9s de la\u00a0<a href=\"https:\/\/www.res.es\/\">Red Espa\u00f1ola de Supercomputaci\u00f3n<\/a>.<\/p>\n<p>The present work summarizes the results of combining experimental Electron Energy Loss Spectroscopy measurements and Density Funtion Theory (DFT) simulations to detect and quantify oxygen vacancies in bismut oxide nanowires. The combination of experimental results and ab initio calculations give the possibility of understanding the optoelectronic properties of the sample and, since, one can control the percentage and the position of oxygen vacancies, it allows to analyze their effect. The theoretical calculations of the electronic structure were carried out using the linearized augmented plane wave (LAPW) method based on DFT, implemented on WIEN2k ab initio simulation package.<\/p>\n<\/div>\n<\/div>\n<\/div>\n<div class=\"field field-name-field-proy-publicaciones field-type-text-long field-label-above\" style=\"text-align: justify;\">\n<div class=\"field-label\"><strong>Publicaciones y congresos:\u00a0<\/strong><\/div>\n<div class=\"field-items\">\n<div class=\"field-item even\">\n<ul>\n<li>Assessing Oxygen Vacancies in Bismuth Oxide through EELS Measurements and DFT Simulations.<br \/>\nPau Torruella, Catalina Coll, Gemma Mart\u00edn, Llu\u00eds L\u00f3pez-Conesa, Mar\u00eda Vila, Carlos D\u00edaz-Guerra, Mar\u00eda Varela, Mar\u00eda Luisa Ruiz-Gonz\u00e1lez, Javier Piqueras, Francesca Peir\u00f3, and S\u00f2nia Estrad\u00e9.<br \/>\n<a href=\"http:\/\/\/en\/pubs.acs.org\/journal\/jpccck\/\" target=\"_blank\" rel=\"noopener\">The Journal of Physical Chemistry C<\/a>\u00a02017 121 (44), 24809-24815.<br \/>\nDOI:\u00a0<a href=\"http:\/\/\/en\/dx.doi.org\/10.1021\/acs.jpcc.7b06310\/\" target=\"_blank\" rel=\"noopener\">10.1021\/acs.jpcc.7b06310<\/a>.<\/li>\n<\/ul>\n<\/div>\n<\/div>\n<\/div>\n<div class=\"field field-name-taxonomy-vocabulary-4 field-type-taxonomy-term-reference field-label-hidden\"><\/div>","protected":false},"excerpt":{"rendered":"<p>Investigadores:\u00a0 Francesca Peir\u00f3 (I.P.),\u00a0Javier Blanco Portals, Sonia Estrade Albiol and Catalina Coll Benejam. (Universitat de Barcelona). Descripci\u00f3n:\u00a0 Proyecto asignado a trav\u00e9s de la\u00a0Red Espa\u00f1ola de Supercomputaci\u00f3n. The present work summarizes &#8230;<\/p>","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"categories":[103,81],"tags":[],"class_list":["post-2381","page","type-page","status-publish","hentry","category-ciencias-de-la-vida","category-proyectos"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v27.1.1 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>Efect of oxygen vacancies in bismut oxide Energy-Loss Near-Edge Structure spectra by ab initio simulations - Fundaci\u00f3n COMPUTAEX<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/computaex.es\/en\/proyecto-efect-of-oxygen-vacancies-in-bismut-oxide-energy-loss-near-edge-structure-spectra-by-ab-initio-simulations\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Efect of oxygen vacancies in bismut oxide Energy-Loss Near-Edge Structure spectra by ab initio simulations - Fundaci\u00f3n COMPUTAEX\" \/>\n<meta property=\"og:description\" content=\"Investigadores:\u00a0 Francesca Peir\u00f3 (I.P.),\u00a0Javier Blanco Portals, Sonia Estrade Albiol and Catalina Coll Benejam. (Universitat de Barcelona). Descripci\u00f3n:\u00a0 Proyecto asignado a trav\u00e9s de la\u00a0Red Espa\u00f1ola de Supercomputaci\u00f3n. The present work summarizes ...\" \/>\n<meta property=\"og:url\" content=\"https:\/\/computaex.es\/en\/proyecto-efect-of-oxygen-vacancies-in-bismut-oxide-energy-loss-near-edge-structure-spectra-by-ab-initio-simulations\/\" \/>\n<meta property=\"og:site_name\" content=\"Fundaci\u00f3n COMPUTAEX\" \/>\n<meta property=\"article:publisher\" content=\"https:\/\/m.facebook.com\/computaex\/\" \/>\n<meta property=\"article:modified_time\" content=\"2025-07-23T12:24:11+00:00\" \/>\n<meta property=\"og:image\" content=\"https:\/\/computaex.es\/wp-content\/uploads\/2025\/08\/COMPUTAEX.jpg\" \/>\n\t<meta property=\"og:image:width\" content=\"1024\" \/>\n\t<meta property=\"og:image:height\" content=\"403\" \/>\n\t<meta property=\"og:image:type\" content=\"image\/jpeg\" \/>\n<meta name=\"twitter:card\" content=\"summary_large_image\" \/>\n<meta name=\"twitter:site\" content=\"@computaex\" \/>\n<meta name=\"twitter:label1\" content=\"Est. reading time\" \/>\n\t<meta name=\"twitter:data1\" content=\"1 minute\" \/>\n<script type=\"application\/ld+json\" class=\"yoast-schema-graph\">{\"@context\":\"https:\/\/schema.org\",\"@graph\":[{\"@type\":\"WebPage\",\"@id\":\"https:\/\/computaex.es\/proyecto-efect-of-oxygen-vacancies-in-bismut-oxide-energy-loss-near-edge-structure-spectra-by-ab-initio-simulations\/\",\"url\":\"https:\/\/computaex.es\/proyecto-efect-of-oxygen-vacancies-in-bismut-oxide-energy-loss-near-edge-structure-spectra-by-ab-initio-simulations\/\",\"name\":\"Efect of oxygen vacancies in bismut oxide Energy-Loss Near-Edge Structure spectra by ab initio simulations - Fundaci\u00f3n COMPUTAEX\",\"isPartOf\":{\"@id\":\"https:\/\/computaex.es\/#website\"},\"datePublished\":\"2024-04-11T06:39:39+00:00\",\"dateModified\":\"2025-07-23T12:24:11+00:00\",\"breadcrumb\":{\"@id\":\"https:\/\/computaex.es\/proyecto-efect-of-oxygen-vacancies-in-bismut-oxide-energy-loss-near-edge-structure-spectra-by-ab-initio-simulations\/#breadcrumb\"},\"inLanguage\":\"en-US\",\"potentialAction\":[{\"@type\":\"ReadAction\",\"target\":[\"https:\/\/computaex.es\/proyecto-efect-of-oxygen-vacancies-in-bismut-oxide-energy-loss-near-edge-structure-spectra-by-ab-initio-simulations\/\"]}]},{\"@type\":\"BreadcrumbList\",\"@id\":\"https:\/\/computaex.es\/proyecto-efect-of-oxygen-vacancies-in-bismut-oxide-energy-loss-near-edge-structure-spectra-by-ab-initio-simulations\/#breadcrumb\",\"itemListElement\":[{\"@type\":\"ListItem\",\"position\":1,\"name\":\"Portada\",\"item\":\"https:\/\/computaex.es\/\"},{\"@type\":\"ListItem\",\"position\":2,\"name\":\"Efect of oxygen vacancies in bismut oxide Energy-Loss Near-Edge Structure spectra by ab initio simulations\"}]},{\"@type\":\"WebSite\",\"@id\":\"https:\/\/computaex.es\/#website\",\"url\":\"https:\/\/computaex.es\/\",\"name\":\"Fundaci\u00f3n COMPUTAEX\",\"description\":\"COMPUTAEX\",\"publisher\":{\"@id\":\"https:\/\/computaex.es\/#organization\"},\"potentialAction\":[{\"@type\":\"SearchAction\",\"target\":{\"@type\":\"EntryPoint\",\"urlTemplate\":\"https:\/\/computaex.es\/?s={search_term_string}\"},\"query-input\":{\"@type\":\"PropertyValueSpecification\",\"valueRequired\":true,\"valueName\":\"search_term_string\"}}],\"inLanguage\":\"en-US\"},{\"@type\":\"Organization\",\"@id\":\"https:\/\/computaex.es\/#organization\",\"name\":\"COMPUTAEX\",\"url\":\"https:\/\/computaex.es\/\",\"logo\":{\"@type\":\"ImageObject\",\"inLanguage\":\"en-US\",\"@id\":\"https:\/\/computaex.es\/#\/schema\/logo\/image\/\",\"url\":\"https:\/\/computaex.es\/wp-content\/uploads\/2025\/05\/cropped-COMPUTAEX_transparente-scaled-1.png\",\"contentUrl\":\"https:\/\/computaex.es\/wp-content\/uploads\/2025\/05\/cropped-COMPUTAEX_transparente-scaled-1.png\",\"width\":2560,\"height\":970,\"caption\":\"COMPUTAEX\"},\"image\":{\"@id\":\"https:\/\/computaex.es\/#\/schema\/logo\/image\/\"},\"sameAs\":[\"https:\/\/m.facebook.com\/computaex\/\",\"https:\/\/x.com\/computaex\",\"https:\/\/es.linkedin.com\/company\/cenits\"]}]}<\/script>\n<!-- \/ Yoast SEO plugin. -->","yoast_head_json":{"title":"Efect of oxygen vacancies in bismut oxide Energy-Loss Near-Edge Structure spectra by ab initio simulations - Fundaci\u00f3n COMPUTAEX","robots":{"index":"index","follow":"follow","max-snippet":"max-snippet:-1","max-image-preview":"max-image-preview:large","max-video-preview":"max-video-preview:-1"},"canonical":"https:\/\/computaex.es\/en\/proyecto-efect-of-oxygen-vacancies-in-bismut-oxide-energy-loss-near-edge-structure-spectra-by-ab-initio-simulations\/","og_locale":"en_US","og_type":"article","og_title":"Efect of oxygen vacancies in bismut oxide Energy-Loss Near-Edge Structure spectra by ab initio simulations - Fundaci\u00f3n COMPUTAEX","og_description":"Investigadores:\u00a0 Francesca Peir\u00f3 (I.P.),\u00a0Javier Blanco Portals, Sonia Estrade Albiol and Catalina Coll Benejam. (Universitat de Barcelona). Descripci\u00f3n:\u00a0 Proyecto asignado a trav\u00e9s de la\u00a0Red Espa\u00f1ola de Supercomputaci\u00f3n. The present work summarizes ...","og_url":"https:\/\/computaex.es\/en\/proyecto-efect-of-oxygen-vacancies-in-bismut-oxide-energy-loss-near-edge-structure-spectra-by-ab-initio-simulations\/","og_site_name":"Fundaci\u00f3n COMPUTAEX","article_publisher":"https:\/\/m.facebook.com\/computaex\/","article_modified_time":"2025-07-23T12:24:11+00:00","og_image":[{"width":1024,"height":403,"url":"https:\/\/computaex.es\/wp-content\/uploads\/2025\/08\/COMPUTAEX.jpg","type":"image\/jpeg"}],"twitter_card":"summary_large_image","twitter_site":"@computaex","twitter_misc":{"Est. reading time":"1 minute"},"schema":{"@context":"https:\/\/schema.org","@graph":[{"@type":"WebPage","@id":"https:\/\/computaex.es\/proyecto-efect-of-oxygen-vacancies-in-bismut-oxide-energy-loss-near-edge-structure-spectra-by-ab-initio-simulations\/","url":"https:\/\/computaex.es\/proyecto-efect-of-oxygen-vacancies-in-bismut-oxide-energy-loss-near-edge-structure-spectra-by-ab-initio-simulations\/","name":"Efect of oxygen vacancies in bismut oxide Energy-Loss Near-Edge Structure spectra by ab initio simulations - Fundaci\u00f3n COMPUTAEX","isPartOf":{"@id":"https:\/\/computaex.es\/#website"},"datePublished":"2024-04-11T06:39:39+00:00","dateModified":"2025-07-23T12:24:11+00:00","breadcrumb":{"@id":"https:\/\/computaex.es\/proyecto-efect-of-oxygen-vacancies-in-bismut-oxide-energy-loss-near-edge-structure-spectra-by-ab-initio-simulations\/#breadcrumb"},"inLanguage":"en-US","potentialAction":[{"@type":"ReadAction","target":["https:\/\/computaex.es\/proyecto-efect-of-oxygen-vacancies-in-bismut-oxide-energy-loss-near-edge-structure-spectra-by-ab-initio-simulations\/"]}]},{"@type":"BreadcrumbList","@id":"https:\/\/computaex.es\/proyecto-efect-of-oxygen-vacancies-in-bismut-oxide-energy-loss-near-edge-structure-spectra-by-ab-initio-simulations\/#breadcrumb","itemListElement":[{"@type":"ListItem","position":1,"name":"Portada","item":"https:\/\/computaex.es\/"},{"@type":"ListItem","position":2,"name":"Efect of oxygen vacancies in bismut oxide Energy-Loss Near-Edge Structure spectra by ab initio simulations"}]},{"@type":"WebSite","@id":"https:\/\/computaex.es\/#website","url":"https:\/\/computaex.es\/","name":"COMPUTAEX Foundation","description":"COMPUTAEX","publisher":{"@id":"https:\/\/computaex.es\/#organization"},"potentialAction":[{"@type":"SearchAction","target":{"@type":"EntryPoint","urlTemplate":"https:\/\/computaex.es\/?s={search_term_string}"},"query-input":{"@type":"PropertyValueSpecification","valueRequired":true,"valueName":"search_term_string"}}],"inLanguage":"en-US"},{"@type":"Organization","@id":"https:\/\/computaex.es\/#organization","name":"COMPUTAEX","url":"https:\/\/computaex.es\/","logo":{"@type":"ImageObject","inLanguage":"en-US","@id":"https:\/\/computaex.es\/#\/schema\/logo\/image\/","url":"https:\/\/computaex.es\/wp-content\/uploads\/2025\/05\/cropped-COMPUTAEX_transparente-scaled-1.png","contentUrl":"https:\/\/computaex.es\/wp-content\/uploads\/2025\/05\/cropped-COMPUTAEX_transparente-scaled-1.png","width":2560,"height":970,"caption":"COMPUTAEX"},"image":{"@id":"https:\/\/computaex.es\/#\/schema\/logo\/image\/"},"sameAs":["https:\/\/m.facebook.com\/computaex\/","https:\/\/x.com\/computaex","https:\/\/es.linkedin.com\/company\/cenits"]}]}},"_links":{"self":[{"href":"https:\/\/computaex.es\/en\/wp-json\/wp\/v2\/pages\/2381","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/computaex.es\/en\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/computaex.es\/en\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/computaex.es\/en\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/computaex.es\/en\/wp-json\/wp\/v2\/comments?post=2381"}],"version-history":[{"count":5,"href":"https:\/\/computaex.es\/en\/wp-json\/wp\/v2\/pages\/2381\/revisions"}],"predecessor-version":[{"id":8394,"href":"https:\/\/computaex.es\/en\/wp-json\/wp\/v2\/pages\/2381\/revisions\/8394"}],"wp:attachment":[{"href":"https:\/\/computaex.es\/en\/wp-json\/wp\/v2\/media?parent=2381"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/computaex.es\/en\/wp-json\/wp\/v2\/categories?post=2381"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/computaex.es\/en\/wp-json\/wp\/v2\/tags?post=2381"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}