{"id":3770,"date":"2023-09-08T15:58:47","date_gmt":"2023-09-08T13:58:47","guid":{"rendered":"https:\/\/www.uni.lu\/fstm-en\/blog\/research-groups\/theory-and-simulation-of-functional-materials\/"},"modified":"2026-04-21T14:46:35","modified_gmt":"2026-04-21T12:46:35","slug":"theory-and-simulation-of-functional-materials","status":"publish","type":"research-groups","link":"https:\/\/www.uni.lu\/fstm-en\/research-groups\/theory-and-simulation-of-functional-materials\/","title":{"rendered":"Theory and Simulation of Functional Materials"},"content":{"rendered":"<div class=\"section py-0 static\"><div class=\"section py-0 section wp-block-unilux-blocks-navigation-and-hero py-0\">\n    \n<div class=\"wp-block-unilux-blocks-wrapper container xl:max-w-screen-xl\"><div class=\"js-secondary-nav--sticky wp-block-unilux-blocks-secondary-navigation\" id=\"8ee22290-188a-4af6-8df2-a6a085ad9ce2\">\n    <nav\n        id=\"secondary-navigation\"\n        role=\"navigation\"\n        aria-label=\"Secondary menu\"\n        class=\"secondary-nav\"\n    >\n        <button\n            class=\"secondary-nav__button btn btn-solid--primary w-full\"\n            aria-expanded=\"false\"\n            aria-controls=\"secondary-navigation__list\"\n            title=\"The selected page is Overview\"\n            type=\"button\"\n        >\n            <span class=\"btn__name mr-auto\">Overview<\/span>\n            <svg aria-hidden=\"true\" focusable=\"false\" class=\"icon icon-outline icon--xs\">\n                <use xlink:href=\"https:\/\/www.uni.lu\/wp-content\/themes\/unilux-theme\/assets\/images\/icons\/icons-outline.svg#icon--arrow-down\" \/>\n            <\/svg>\n        <\/button>\n\n        <ul id=\"secondary-navigation__list\" class=\"secondary-nav__list\">\n            <li class=\"secondary-nav__item\">\n    <a\n        href=\"https:\/\/www.uni.lu\/fstm-en\/research-groups\/theory-and-simulation-of-functional-materials\/\"\n        target=\"\"\n        rel=\"noreferrer noopener\"\n        class=\"secondary-nav__link isactived\"\n        aria-current=\"page\"    >\n        <svg aria-hidden=\"true\" focusable=\"false\" class=\"icon icon-outline icon--xs\">\n            <use xlink:href=\"https:\/\/www.uni.lu\/wp-content\/themes\/unilux-theme\/assets\/images\/icons\/icons-outline.svg#icon--arrow-right\" \/>\n        <\/svg>\n        <span class=\"secondary-nav__name\">Overview<\/span>\n    <\/a>\n<\/li>\n<li class=\"secondary-nav__item\">\n    <a\n        href=\"https:\/\/www.uni.lu\/fstm-en\/research-groups\/theory-and-simulation-of-functional-materials\/people\/\"\n        target=\"\"\n        rel=\"noreferrer noopener\"\n        class=\"secondary-nav__link \"\n            >\n        <svg aria-hidden=\"true\" focusable=\"false\" class=\"icon icon-outline icon--xs\">\n            <use xlink:href=\"https:\/\/www.uni.lu\/wp-content\/themes\/unilux-theme\/assets\/images\/icons\/icons-outline.svg#icon--arrow-right\" \/>\n        <\/svg>\n        <span class=\"secondary-nav__name\">People<\/span>\n    <\/a>\n<\/li>\n<li class=\"secondary-nav__item\">\n    <a\n        href=\"https:\/\/www.uni.lu\/fstm-en\/research-groups\/theory-and-simulation-of-functional-materials\/join-us\/\"\n        target=\"\"\n        rel=\"noreferrer noopener\"\n        class=\"secondary-nav__link \"\n            >\n        <svg aria-hidden=\"true\" focusable=\"false\" class=\"icon icon-outline icon--xs\">\n            <use xlink:href=\"https:\/\/www.uni.lu\/wp-content\/themes\/unilux-theme\/assets\/images\/icons\/icons-outline.svg#icon--arrow-right\" \/>\n        <\/svg>\n        <span class=\"secondary-nav__name\">Join us<\/span>\n    <\/a>\n<\/li>\n        <\/ul>\n    <\/nav>\n<\/div>\n<\/div>\n\n<div class=\"wp-block-unilux-blocks-wrapper max-w-screen-3xl mx-auto section py-0\">\n<section class=\"section no-padding-y wp-block-unilux-blocks-hero\">\n    <div class=\"hero hero--2 hero--overlay-top \">\n        \n<header class=\"wp-block-unilux-blocks-wrapper hero__header\">\n<div class=\"wp-block-unilux-blocks-wrapper hero__container\">\n<span class=\"hero__title__subject wp-block-unilux-blocks-plain-text\"><\/span>\n\n\n<h1 class=\"has-text-align-left wp-block-unilux-blocks-heading\"        id=\"from-novel-physics-to-advanced-functional-materials\"\n    >\nFrom novel physics to advanced functional materials<\/h1>\n<\/div>\n<\/header>\n<figure class=\"wp-block-dev4-reusable-blocks-image hero__visual object-fit--cover\">\n    \n<img decoding=\"async\" class=\"wp-block-image unilux-custom-image-block\"\n                alt=\"PGKEsSjg\"\n            src=\"https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2023\/09\/PGKEsSjgCAPyQB.png\"\n                srcset=\"https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2023\/09\/PGKEsSjgCAPyQB-245x300.png 245w, https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2023\/09\/PGKEsSjgCAPyQB.png 362w\"\n                style=\"object-position: 50.00% 50.00%; font-family: &quot;object-fit: cover; object-position: 50.00% 50.00%;&quot;; aspect-ratio: 16\/9; object-fit: cover; width: 100%;\"\n        loading=\"lazy\"\n\/>    <\/figure>\n<div class=\"wp-block-unilux-blocks-wrapper hero__body\">\n<div class=\"wp-block-unilux-blocks-wrapper hero__container\">\n<p class=\"wp-block-unilux-blocks-plain-text\">We use various theoretical and simulation methods to study (discover) materials properties, focusing on functional oxides like ferroelectrics and mlutiferroics.<\/p>\n\n\n<ul class=\"wp-block-unilux-blocks-custom-buttons btn-list\">\n\n<\/ul>\n<\/div>\n<\/div>\n    <\/div>\n<\/section><\/div>\n<\/div>\n\n<section class=\"section section wp-block-unilux-blocks-content-free-media-and-statistics\">\n    \n<div class=\"wp-block-unilux-blocks-wrapper container xl:max-w-screen-xl\">\n<h2 class=\"has-text-align-left wp-block-unilux-blocks-heading\"        id=\"theoretical-and-simulation-methods\"\n    >\n Theoretical and simulation methods <\/h2>\n\n\n\n<div class=\"wp-block-unilux-blocks-wrapper flex flex-wrap lg:-mx-32\">\n<div class=\"wp-block-unilux-blocks-wrapper w-full lg:w-7\/12 lg:order-2 lg:px-32\">\n<section class=\"wp-block-unilux-blocks-image-video-wrapper\">\n    <figure class=\"wp-block-dev4-reusable-blocks-image hero__visual object-fit--cover\">\n        <\/figure><\/section><\/div>\n\n\n\n<div class=\"wp-block-unilux-blocks-wrapper w-full lg:w-5\/12 lg:order-1 lg:px-32 self-center\">\n<h3 class=\"has-text-align-left wp-block-unilux-blocks-heading\"    >\n<\/h3>\n\n\n\n<p>Most of the work done within this research group has to do with applications of density functional theory, an approach that offers unique insight into the microscopic origin of the most diverse phenomena, as well as the predictive power necessary for the design of novel systems optimised for applications. The current research focuses on functional oxides, especially ferroelectrics and magnetoelectric multiferroics.<\/p>\n<\/div>\n\n\n\n<div class=\"wp-block-unilux-blocks-wrapper w-full lg:w-7\/12 lg:order-4 lg:px-32\">\n<div class=\"wp-block-unilux-blocks-wrapper flex flex-col mt-[1.5rem]\">\n<div class=\"wp-block-unilux-blocks-wrapper lg:ml-auto\">\n<h3 class=\"has-text-align-left wp-block-unilux-blocks-heading\"    >\n<\/h3>\n\n\n<ul class=\"flex flex-wrap mb-24 -mx-32 wp-block-unilux-blocks-facts-figures-horizontal\">\n    <li class=\"wp-block-unilux-blocks-facts-figures-item\">\n    \n<div class=\"wp-block-unilux-blocks-wrapper figure-stats\">\n<div class=\"figure-stats__value text-theme wp-block-unilux-blocks-plain-text\"><\/div>\n\n\n<div class=\"figure-stats__description wp-block-unilux-blocks-plain-text\"><\/div><\/div>\n<\/li><\/ul>\n\n<\/div>\n<\/div>\n<\/div>\n\n\n\n<div class=\"wp-block-unilux-blocks-wrapper w-full lg:w-5\/12 lg:order-3 lg:px-32\">\n<ul class=\"wp-block-unilux-blocks-quick-link-underline\">\n    \n<li class=\"wp-block-unilux-blocks-quick-link-underline-item\">\n    <a\n            class=\"wp-block-unilux-blocks-anchor\"        target=\"\"\n>\n    \n<span class=\"hero__title__subject wp-block-unilux-blocks-plain-text\">Publications<\/span><svg aria-hidden=\"true\" focusable=\"false\" class=\"icon icon-outline icon--external-link \"><use xlink:href=\"https:\/\/www.uni.lu\/wp-content\/themes\/unilux-theme\/assets\/images\/icons\/icons-outline.svg#icon--external-link\"><\/use><\/svg><\/a>\n<\/li>\n<\/ul><\/div>\n\n\n\n<div class=\"wp-block-unilux-blocks-wrapper w-full lg:w-5\/12 lg:order-5 lg:px-32\">\n<ul class=\"wp-block-unilux-blocks-custom-buttons btn-list\"><\/ul>\n<\/div>\n<\/div>\n<\/div>\n<\/section>\n\n\n<section class=\"py-0 wp-block-unilux-blocks-free-section section\"><div class=\"container xl:max-w-screen-xl\"><div class=\"flex flex-wrap -mx-16  wp-block-unilux-blocks-highlighted-person-list\">\n    <div class=\"w-full md:w-1\/2 px-16  wp-block-unilux-blocks-highlighted-person-list-item\">\n    \n<h3 class=\"has-text-align-left wp-block-unilux-blocks-heading\"        id=\"head-of-group\"\n    >\nHead of group<\/h3>\n\n<div class=\"wp-block-unilux-blocks-wrapper list-people bg-theme\">\n<div class=\"wp-block-unilux-blocks-wrapper list-people__container\">\n<div class=\"wp-block-unilux-blocks-wrapper list-people__visual\"><figure class=\"wp-block-dev4-reusable-blocks-image w-full object-fit--cover\">\n    \n<img decoding=\"async\" class=\"wp-block-image unilux-custom-image-block\"\n                alt=\"\"\n            src=\"https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2023\/09\/Jorge-Iniquez.png\"\n                srcset=\"https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2023\/09\/Jorge-Iniquez.png 200w, https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2023\/09\/Jorge-Iniquez-150x150.png 150w\"\n                style=\"object-position: 50.00% 50.00%; font-family: &quot;object-fit: cover; object-position: 50.00% 50.00%;&quot;; aspect-ratio: 1\/1; object-fit: cover; width: 100%;\"\n        loading=\"lazy\"\n\/>    <\/figure><\/div>\n\n\n\n<div class=\"wp-block-unilux-blocks-wrapper list-people__body\">\n<h5 class=\"list-people__title has-text-align-left wp-block-unilux-blocks-heading\"        id=\"jorge-iniguez\"\n    >\nJorge Iniguez<\/h5>\n\n\n\n<p class=\"list-people__description wp-block-unilux-blocks-plain-text\">Affiliate Professor in Theoretical physics <\/p>\n\n<div class=\"wp-block-unilux-blocks-simple-cta\">\n    <a\n        href=\"https:\/\/www.uni.lu\/en\/people\/jorge-iniguez\/\"\n        title=\"Learn More\"\n        class=\"link-text link-text--icon link-absolute\"\n        target=\"\"\n    >\n        <span class=\"link-text__body\">\n            <span class=\"link-text__name\">Learn More<\/span>\n        <\/span>\n        <svg aria-hidden=\"true\" focusable=\"false\" class=\"icon icon-outline icon--arrow-right \"><use xlink:href=\"https:\/\/www.uni.lu\/wp-content\/themes\/unilux-theme\/assets\/images\/icons\/icons-outline.svg#icon--arrow-right\"><\/use><\/svg>    <\/a>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div><\/div><\/div><\/section>\n\n\n\n<section class=\"wp-block-unilux-blocks-free-section section\"><div class=\"container xl:max-w-screen-xl\">\n<h3 class=\"has-text-align-left wp-block-unilux-blocks-heading\"        id=\"this-group-is-part-of\"\n    >\nThis group is part of:<\/h3>\n\n\n<ul class=\"wp-block-unilux-blocks-button-list\">\n    <li class=\"image-rounded wp-block-unilux-blocks-button-list-item\">\n    <a\n            href=\"https:\/\/www.uni.lu\/fstm-en\/\"\n            class=\"quick-link wp-block-unilux-blocks-anchor\"        target=\"\"\n>\n    \n<span class=\"wp-block-unilux-blocks-wrapper quick-link__container\"><figure class=\"wp-block-dev4-reusable-blocks-image quick-link__img object-fit--cover\">\n    \n<img decoding=\"async\" class=\"wp-block-image unilux-custom-image-block\"\n                alt=\"Faculty of Science, Technology and Medicine (FSTM) Logo without baseline\"\n            src=\"https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2023\/06\/uni-faculty-fstm-no-baseline.svg\"\n                    style=\"object-position: 50.00% 50.00%; font-family: &quot;object-fit: cover; object-position: 50.00% 50.00%;&quot;; aspect-ratio: 1\/1; object-fit: cover; width: 100%;\"\n        loading=\"lazy\"\n\/>    <\/figure>\n\n\n<span class=\"quick-link__name wp-block-unilux-blocks-plain-text\">Faculty of Science, Technology and Medicine (FSTM)<\/span>\n\n<svg aria-hidden=\"true\" focusable=\"false\" class=\"icon icon-outline icon--arrow-right \"><use xlink:href=\"https:\/\/www.uni.lu\/wp-content\/themes\/unilux-theme\/assets\/images\/icons\/icons-outline.svg#icon--arrow-right\"><\/use><\/svg><\/span>\n<\/a>\n<\/li><li class=\"image-rounded wp-block-unilux-blocks-button-list-item\">\n    <a\n            href=\"https:\/\/www.uni.lu\/fstm-en\/research-departments\/department-of-physics-materials-science\/\"\n            class=\"quick-link wp-block-unilux-blocks-anchor\"        target=\"\"\n>\n    \n<span class=\"wp-block-unilux-blocks-wrapper quick-link__container\"><figure class=\"wp-block-dev4-reusable-blocks-image quick-link__img object-fit--cover\">\n    \n<img decoding=\"async\" class=\"wp-block-image unilux-custom-image-block\"\n                alt=\"\"\n            src=\"https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2023\/07\/Physics.png\"\n                srcset=\"https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2023\/07\/Physics-300x300.png 300w, https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2023\/07\/Physics-1024x1024.png 1024w, https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2023\/07\/Physics-150x150.png 150w, https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2023\/07\/Physics-768x768.png 768w, https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2023\/07\/Physics-1536x1536.png 1536w, https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2023\/07\/Physics-2048x2048.png 2048w\"\n                style=\"object-position: 50.00% 50.00%; font-family: &quot;object-fit: cover; object-position: 50.00% 50.00%;&quot;; aspect-ratio: 1\/1; object-fit: cover; width: 100%;\"\n        loading=\"lazy\"\n\/>    <\/figure>\n\n\n<span class=\"quick-link__name wp-block-unilux-blocks-plain-text\">Department of Physics and Materials Science<\/span>\n\n<svg aria-hidden=\"true\" focusable=\"false\" class=\"icon icon-outline icon--arrow-right \"><use xlink:href=\"https:\/\/www.uni.lu\/wp-content\/themes\/unilux-theme\/assets\/images\/icons\/icons-outline.svg#icon--arrow-right\"><\/use><\/svg><\/span>\n<\/a>\n<\/li><\/ul>\n<\/div><\/section>\n<\/div>","protected":false},"excerpt":{"rendered":"<p>We use various theoretical and simulation methods to study (discover) materials properties, focusing on functional oxides like ferroelectrics and mlutiferroics.<\/p>\n","protected":false},"author":105,"featured_media":3769,"parent":0,"menu_order":0,"template":"","meta":{"featured_image_focal_point":[],"show_featured_caption":false,"ulux_newsletter_groups":"","uluxPostTitle":"Theory and Simulation of Functional Materials","uluxPrePostTitle":"Research Group","_trash_the_other_posts":false,"_price":"","_stock":"","_tribe_ticket_header":"","_tribe_default_ticket_provider":"","_tribe_ticket_capacity":"0","_ticket_start_date":"","_ticket_end_date":"","_tribe_ticket_show_description":"","_tribe_ticket_show_not_going":false,"_tribe_ticket_use_global_stock":"","_tribe_ticket_global_stock_level":"","_global_stock_mode":"","_global_stock_cap":"","_tribe_rsvp_for_event":"","_tribe_ticket_going_count":"","_tribe_ticket_not_going_count":"","_tribe_tickets_list":"[]","_tribe_ticket_has_attendee_info_fields":false},"field-of-interest":[295],"organisation":[80,29],"authorship":[105,103,200,201,426,427],"acf":[],"yoast_head":"<!-- This site is optimized with the Yoast SEO Premium plugin v22.3 (Yoast SEO v22.3) - https:\/\/yoast.com\/wordpress\/plugins\/seo\/ -->\n<title>Theory and Simulation of Functional Materials - Theory and Simulation of Functional Materials - FSTM research group I University of Luxembourg<\/title>\n<meta name=\"description\" content=\"We use various theoretical and simulation methods to study (discover) materials properties, focusing on functional oxides like ferroelectrics and mlutiferroics.\" \/>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/www.uni.lu\/fstm-en\/research-groups\/theory-and-simulation-of-functional-materials\/\" \/>\n<meta property=\"og:locale\" content=\"en_GB\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Theory and Simulation of Functional Materials\" \/>\n<meta property=\"og:description\" content=\"We use various theoretical and simulation methods to study (discover) materials properties, focusing on functional oxides like ferroelectrics and mlutiferroics.\" \/>\n<meta property=\"og:url\" content=\"https:\/\/www.uni.lu\/fstm-en\/research-groups\/theory-and-simulation-of-functional-materials\/\" \/>\n<meta property=\"og:site_name\" content=\"FSTM EN\" \/>\n<meta property=\"article:publisher\" content=\"https:\/\/www.facebook.com\/fstm.uni.lu\/\" \/>\n<meta property=\"article:modified_time\" content=\"2026-04-21T12:46:35+00:00\" \/>\n<meta property=\"og:image\" content=\"https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2023\/09\/PGKEsSjgCAPyQB.png\" \/>\n\t<meta property=\"og:image:width\" content=\"362\" \/>\n\t<meta property=\"og:image:height\" content=\"444\" \/>\n\t<meta property=\"og:image:type\" content=\"image\/png\" \/>\n<meta name=\"twitter:card\" content=\"summary_large_image\" \/>\n<meta name=\"twitter:label1\" content=\"Estimated 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:\/\/www.uni.lu\/fstm-en\/research-groups\/theory-and-simulation-of-functional-materials\/\",\"url\":\"https:\/\/www.uni.lu\/fstm-en\/research-groups\/theory-and-simulation-of-functional-materials\/\",\"name\":\"Theory and Simulation of Functional Materials - Theory and Simulation of Functional Materials - FSTM research group I University of Luxembourg\",\"isPartOf\":{\"@id\":\"https:\/\/www.uni.lu\/fstm-en\/#website\"},\"primaryImageOfPage\":{\"@id\":\"https:\/\/www.uni.lu\/fstm-en\/research-groups\/theory-and-simulation-of-functional-materials\/#primaryimage\"},\"image\":{\"@id\":\"https:\/\/www.uni.lu\/fstm-en\/research-groups\/theory-and-simulation-of-functional-materials\/#primaryimage\"},\"thumbnailUrl\":\"https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2023\/09\/PGKEsSjgCAPyQB.png\",\"datePublished\":\"2023-09-08T13:58:47+00:00\",\"dateModified\":\"2026-04-21T12:46:35+00:00\",\"description\":\"We use various theoretical and simulation methods to study (discover) materials properties, focusing on functional oxides like ferroelectrics and mlutiferroics.\",\"breadcrumb\":{\"@id\":\"https:\/\/www.uni.lu\/fstm-en\/research-groups\/theory-and-simulation-of-functional-materials\/#breadcrumb\"},\"inLanguage\":\"en-GB\",\"potentialAction\":[{\"@type\":\"ReadAction\",\"target\":[\"https:\/\/www.uni.lu\/fstm-en\/research-groups\/theory-and-simulation-of-functional-materials\/\"]}]},{\"@type\":\"ImageObject\",\"inLanguage\":\"en-GB\",\"@id\":\"https:\/\/www.uni.lu\/fstm-en\/research-groups\/theory-and-simulation-of-functional-materials\/#primaryimage\",\"url\":\"https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2023\/09\/PGKEsSjgCAPyQB.png\",\"contentUrl\":\"https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2023\/09\/PGKEsSjgCAPyQB.png\",\"width\":362,\"height\":444},{\"@type\":\"BreadcrumbList\",\"@id\":\"https:\/\/www.uni.lu\/fstm-en\/research-groups\/theory-and-simulation-of-functional-materials\/#breadcrumb\",\"itemListElement\":[{\"@type\":\"ListItem\",\"position\":1,\"name\":\"Home\",\"item\":\"https:\/\/www.uni.lu\/en\"},{\"@type\":\"ListItem\",\"position\":2,\"name\":\"Faculty of Science, Technology and Medicine\",\"item\":\"https:\/\/www.uni.lu\/fstm-en\/\"},{\"@type\":\"ListItem\",\"position\":3,\"name\":\"Research Groups\",\"item\":\"https:\/\/www.uni.lu\/fstm-en\/research-groups\/\"},{\"@type\":\"ListItem\",\"position\":4,\"name\":\"Theory and Simulation of Functional Materials\"}]},{\"@type\":\"WebSite\",\"@id\":\"https:\/\/www.uni.lu\/fstm-en\/#website\",\"url\":\"https:\/\/www.uni.lu\/fstm-en\/\",\"name\":\"FSTM\",\"description\":\"Faculty of Science, Technology and Medicine I Uni.lu\",\"publisher\":{\"@id\":\"https:\/\/www.uni.lu\/fstm-en\/#organization\"},\"alternateName\":\"Faculty of Science, Technology and Medicine I University of Luxembourg\",\"potentialAction\":[{\"@type\":\"SearchAction\",\"target\":{\"@type\":\"EntryPoint\",\"urlTemplate\":\"https:\/\/www.uni.lu\/fstm-en\/?s={search_term_string}\"},\"query-input\":\"required name=search_term_string\"}],\"inLanguage\":\"en-GB\"},{\"@type\":\"Organization\",\"@id\":\"https:\/\/www.uni.lu\/fstm-en\/#organization\",\"name\":\"FSTM - University of Luxembourg I Uni.lu\",\"alternateName\":\"Faculty of Science, Technology and Medicine\",\"url\":\"https:\/\/www.uni.lu\/fstm-en\/\",\"logo\":{\"@type\":\"ImageObject\",\"inLanguage\":\"en-GB\",\"@id\":\"https:\/\/www.uni.lu\/fstm-en\/#\/schema\/logo\/image\/\",\"url\":\"https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2026\/03\/03111650\/FSTM_SM-Profile_1600x1600px-scaled.jpg\",\"contentUrl\":\"https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2026\/03\/03111650\/FSTM_SM-Profile_1600x1600px-scaled.jpg\",\"width\":2560,\"height\":2560,\"caption\":\"FSTM - University of Luxembourg I Uni.lu\"},\"image\":{\"@id\":\"https:\/\/www.uni.lu\/fstm-en\/#\/schema\/logo\/image\/\"},\"sameAs\":[\"https:\/\/www.facebook.com\/fstm.uni.lu\/\",\"https:\/\/www.linkedin.com\/showcase\/fstm-uni-lu\"]}]}<\/script>\n<!-- \/ Yoast SEO Premium plugin. -->","yoast_head_json":{"title":"Theory and Simulation of Functional Materials - Theory and Simulation of Functional Materials - FSTM research group I University of Luxembourg","description":"We use various theoretical and simulation methods to study (discover) materials properties, focusing on functional oxides like ferroelectrics and mlutiferroics.","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:\/\/www.uni.lu\/fstm-en\/research-groups\/theory-and-simulation-of-functional-materials\/","og_locale":"en_GB","og_type":"article","og_title":"Theory and Simulation of Functional Materials","og_description":"We use various theoretical and simulation methods to study (discover) materials properties, focusing on functional oxides like ferroelectrics and mlutiferroics.","og_url":"https:\/\/www.uni.lu\/fstm-en\/research-groups\/theory-and-simulation-of-functional-materials\/","og_site_name":"FSTM EN","article_publisher":"https:\/\/www.facebook.com\/fstm.uni.lu\/","article_modified_time":"2026-04-21T12:46:35+00:00","og_image":[{"width":362,"height":444,"url":"https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2023\/09\/PGKEsSjgCAPyQB.png","type":"image\/png"}],"twitter_card":"summary_large_image","twitter_misc":{"Estimated reading time":"1 minute"},"schema":{"@context":"https:\/\/schema.org","@graph":[{"@type":"WebPage","@id":"https:\/\/www.uni.lu\/fstm-en\/research-groups\/theory-and-simulation-of-functional-materials\/","url":"https:\/\/www.uni.lu\/fstm-en\/research-groups\/theory-and-simulation-of-functional-materials\/","name":"Theory and Simulation of Functional Materials - Theory and Simulation of Functional Materials - FSTM research group I University of Luxembourg","isPartOf":{"@id":"https:\/\/www.uni.lu\/fstm-en\/#website"},"primaryImageOfPage":{"@id":"https:\/\/www.uni.lu\/fstm-en\/research-groups\/theory-and-simulation-of-functional-materials\/#primaryimage"},"image":{"@id":"https:\/\/www.uni.lu\/fstm-en\/research-groups\/theory-and-simulation-of-functional-materials\/#primaryimage"},"thumbnailUrl":"https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2023\/09\/PGKEsSjgCAPyQB.png","datePublished":"2023-09-08T13:58:47+00:00","dateModified":"2026-04-21T12:46:35+00:00","description":"We use various theoretical and simulation methods to study (discover) materials properties, focusing on functional oxides like ferroelectrics and mlutiferroics.","breadcrumb":{"@id":"https:\/\/www.uni.lu\/fstm-en\/research-groups\/theory-and-simulation-of-functional-materials\/#breadcrumb"},"inLanguage":"en-GB","potentialAction":[{"@type":"ReadAction","target":["https:\/\/www.uni.lu\/fstm-en\/research-groups\/theory-and-simulation-of-functional-materials\/"]}]},{"@type":"ImageObject","inLanguage":"en-GB","@id":"https:\/\/www.uni.lu\/fstm-en\/research-groups\/theory-and-simulation-of-functional-materials\/#primaryimage","url":"https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2023\/09\/PGKEsSjgCAPyQB.png","contentUrl":"https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2023\/09\/PGKEsSjgCAPyQB.png","width":362,"height":444},{"@type":"BreadcrumbList","@id":"https:\/\/www.uni.lu\/fstm-en\/research-groups\/theory-and-simulation-of-functional-materials\/#breadcrumb","itemListElement":[{"@type":"ListItem","position":1,"name":"Home","item":"https:\/\/www.uni.lu\/en"},{"@type":"ListItem","position":2,"name":"Faculty of Science, Technology and Medicine","item":"https:\/\/www.uni.lu\/fstm-en\/"},{"@type":"ListItem","position":3,"name":"Research Groups","item":"https:\/\/www.uni.lu\/fstm-en\/research-groups\/"},{"@type":"ListItem","position":4,"name":"Theory and Simulation of Functional Materials"}]},{"@type":"WebSite","@id":"https:\/\/www.uni.lu\/fstm-en\/#website","url":"https:\/\/www.uni.lu\/fstm-en\/","name":"FSTM","description":"Faculty of Science, Technology and Medicine I Uni.lu","publisher":{"@id":"https:\/\/www.uni.lu\/fstm-en\/#organization"},"alternateName":"Faculty of Science, Technology and Medicine I University of Luxembourg","potentialAction":[{"@type":"SearchAction","target":{"@type":"EntryPoint","urlTemplate":"https:\/\/www.uni.lu\/fstm-en\/?s={search_term_string}"},"query-input":"required name=search_term_string"}],"inLanguage":"en-GB"},{"@type":"Organization","@id":"https:\/\/www.uni.lu\/fstm-en\/#organization","name":"FSTM - University of Luxembourg I Uni.lu","alternateName":"Faculty of Science, Technology and Medicine","url":"https:\/\/www.uni.lu\/fstm-en\/","logo":{"@type":"ImageObject","inLanguage":"en-GB","@id":"https:\/\/www.uni.lu\/fstm-en\/#\/schema\/logo\/image\/","url":"https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2026\/03\/03111650\/FSTM_SM-Profile_1600x1600px-scaled.jpg","contentUrl":"https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2026\/03\/03111650\/FSTM_SM-Profile_1600x1600px-scaled.jpg","width":2560,"height":2560,"caption":"FSTM - University of Luxembourg I Uni.lu"},"image":{"@id":"https:\/\/www.uni.lu\/fstm-en\/#\/schema\/logo\/image\/"},"sameAs":["https:\/\/www.facebook.com\/fstm.uni.lu\/","https:\/\/www.linkedin.com\/showcase\/fstm-uni-lu"]}]}},"_links":{"self":[{"href":"https:\/\/www.uni.lu\/fstm-en\/wp-json\/wp\/v2\/research-groups\/3770"}],"collection":[{"href":"https:\/\/www.uni.lu\/fstm-en\/wp-json\/wp\/v2\/research-groups"}],"about":[{"href":"https:\/\/www.uni.lu\/fstm-en\/wp-json\/wp\/v2\/types\/research-groups"}],"author":[{"embeddable":true,"href":"https:\/\/www.uni.lu\/fstm-en\/wp-json\/wp\/v2\/users\/105"}],"version-history":[{"count":4,"href":"https:\/\/www.uni.lu\/fstm-en\/wp-json\/wp\/v2\/research-groups\/3770\/revisions"}],"predecessor-version":[{"id":47341,"href":"https:\/\/www.uni.lu\/fstm-en\/wp-json\/wp\/v2\/research-groups\/3770\/revisions\/47341"}],"wp:authorship":[{"embeddable":true,"href":"https:\/\/www.uni.lu\/fstm-en\/wp-json\/wp\/v2\/users\/105"},{"embeddable":true,"href":"https:\/\/www.uni.lu\/fstm-en\/wp-json\/wp\/v2\/users\/103"},{"embeddable":true,"href":"https:\/\/www.uni.lu\/fstm-en\/wp-json\/wp\/v2\/users\/200"},{"embeddable":true,"href":"https:\/\/www.uni.lu\/fstm-en\/wp-json\/wp\/v2\/users\/201"},{"embeddable":true,"href":"https:\/\/www.uni.lu\/fstm-en\/wp-json\/wp\/v2\/users\/426"},{"embeddable":true,"href":"https:\/\/www.uni.lu\/fstm-en\/wp-json\/wp\/v2\/users\/427"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/www.uni.lu\/fstm-en\/wp-json\/wp\/v2\/media\/3769"}],"wp:attachment":[{"href":"https:\/\/www.uni.lu\/fstm-en\/wp-json\/wp\/v2\/media?parent=3770"}],"wp:term":[{"taxonomy":"field-of-interest","embeddable":true,"href":"https:\/\/www.uni.lu\/fstm-en\/wp-json\/wp\/v2\/field-of-interest?post=3770"},{"taxonomy":"organisation","embeddable":true,"href":"https:\/\/www.uni.lu\/fstm-en\/wp-json\/wp\/v2\/organisation?post=3770"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}