{"id":1885,"date":"2023-01-12T09:22:49","date_gmt":"2023-01-12T07:22:49","guid":{"rendered":"https:\/\/idealcofund-project.eu\/phd\/?page_id=1885"},"modified":"2023-03-15T19:40:57","modified_gmt":"2023-03-15T17:40:57","slug":"first-principles-calculations-in-transition-metal-chalcogenides","status":"publish","type":"page","link":"https:\/\/idealcofund-project.eu\/phd\/phd-projects\/first-principles-calculations-in-transition-metal-chalcogenides\/","title":{"rendered":"First-principles calculations in Transition Metal Chalcogenides"},"content":{"rendered":"<p>[et_pb_section fb_built=&#8221;1&#8243; _builder_version=&#8221;4.9.4&#8243; _module_preset=&#8221;default&#8221; background_enable_image=&#8221;off&#8221; custom_padding=&#8221;2px||12px|||&#8221; global_module=&#8221;509&#8243; saved_tabs=&#8221;all&#8221; global_colors_info=&#8221;{}&#8221;][et_pb_row use_custom_gutter=&#8221;on&#8221; gutter_width=&#8221;1&#8243; _builder_version=&#8221;4.16&#8243; _module_preset=&#8221;default&#8221; width=&#8221;100%&#8221; max_width=&#8221;100%&#8221; custom_padding=&#8221;4px|||||&#8221; global_colors_info=&#8221;{}&#8221;][et_pb_column type=&#8221;4_4&#8243; _builder_version=&#8221;4.16&#8243; _module_preset=&#8221;default&#8221; global_colors_info=&#8221;{}&#8221;][et_pb_divider divider_weight=&#8221;60px&#8221; _builder_version=&#8221;4.16&#8243; _module_preset=&#8221;default&#8221; width=&#8221;100%&#8221; max_width=&#8221;100%&#8221; global_colors_info=&#8221;{}&#8221;][\/et_pb_divider][\/et_pb_column][\/et_pb_row][et_pb_row _builder_version=&#8221;4.16&#8243; _module_preset=&#8221;default&#8221; global_colors_info=&#8221;{}&#8221;][et_pb_column type=&#8221;4_4&#8243; _builder_version=&#8221;4.16&#8243; _module_preset=&#8221;default&#8221; global_colors_info=&#8221;{}&#8221;][lwp_divi_breadcrumbs home_text=&#8221;Inicio&#8221; use_before_icon=&#8221;off&#8221; link_color=&#8221;#89B7CA&#8221; current_text_color=&#8221;#001733&#8243; _builder_version=&#8221;4.18.0&#8243; _module_preset=&#8221;default&#8221; custom_padding=&#8221;||0px|||&#8221; global_colors_info=&#8221;{}&#8221;][\/lwp_divi_breadcrumbs][\/et_pb_column][\/et_pb_row][\/et_pb_section][et_pb_section fb_built=&#8221;1&#8243; _builder_version=&#8221;4.16&#8243; _module_preset=&#8221;default&#8221; custom_padding=&#8221;0px||5px|||&#8221; global_colors_info=&#8221;{}&#8221;][et_pb_row _builder_version=&#8221;4.16&#8243; _module_preset=&#8221;default&#8221; custom_padding=&#8221;||6px|||&#8221; global_colors_info=&#8221;{}&#8221;][et_pb_column type=&#8221;4_4&#8243; _builder_version=&#8221;4.16&#8243; _module_preset=&#8221;default&#8221; global_colors_info=&#8221;{}&#8221;][et_pb_text _builder_version=&#8221;4.18.0&#8243; _module_preset=&#8221;default&#8221; locked=&#8221;off&#8221; global_colors_info=&#8221;{}&#8221;]<\/p>\n<h1>First-principles calculations in Transition Metal Chalcogenides<\/h1>\n<p>[\/et_pb_text][et_pb_text _builder_version=&#8221;4.18.0&#8243; _module_preset=&#8221;default&#8221; custom_margin=&#8221;||29px|||&#8221; locked=&#8221;off&#8221; global_colors_info=&#8221;{}&#8221;]<\/p>\n<h2><strong>RESEARCH PROGRAMME<\/strong><\/h2>\n<p><span>P2: Quantum materials at the nanoscale<\/span><\/p>\n<p>[\/et_pb_text][et_pb_text _builder_version=&#8221;4.18.0&#8243; _module_preset=&#8221;default&#8221; custom_margin=&#8221;||0px||false|false&#8221; custom_padding=&#8221;0px||||false|false&#8221; global_colors_info=&#8221;{}&#8221;]<\/p>\n<h2><strong>PhD PROJECT DESCRIPTION<\/strong><\/h2>\n<p style=\"text-align: justify;\">The experimental advances developed since the discovery of graphene in 2004 by the Nobel laureates A. Geim and K. Novoselov opened up the possibility to study other types of layered materials. Albeit graphene is the most important and studied 2D material, Transition Metal Chalcogenides (TMCs) have been one of the top investigated family of materials in the recent years. This is due to the fact that there is an immense number of different physical properties available depending on the formation of different compounds either by changing the elements or stoichiometries. Moreover, unlike graphene, which is centrosymmetric and has a small mass, some TMCs monolayers are characterized by an absence of inversion symmetry in its crystal structure which breaks the degeneracy in the energy bands when applying spin orbit coupling. This gives rise to new degrees of freedom, such as the layer, valley and spin that could be used in new devices that are built on the basis of spintronics and valleytronics. Advances towards a new generation of technological devices, as well as the prediction of new and interesting phenomena, has been a very challenging and fruitful new field of research even if it is still in its infancy. The study of the microscopic phenomena behind the modification of the properties of these materials by means of different tuning knobs, such as the number of layers or the application of strain, is a necessary prerequisite for these developments.<\/p>\n<p style=\"text-align: justify;\">The goal of this project is to study, from a fundamental point of view using first-principles calculations, the structural, electrical and optical properties of different two-dimensional TMCs.<span> The doctoral researcher will receive international and cross-sectoral training and will be able to complete a 3- to 6-months long secondment offered at one of our partner organisation relevant to the research project and researcher\u00b4s career.<\/span><\/p>\n<p style=\"text-align: justify;\">The project will be developed in close collaboration with experimental groups at IMDEA, particularly the Topological Surfaces States in Quantum Materials group led by Dr. Manuela Garnica and the Spin-Resolved ARPES group led by Dr. Miguel \u00c1ngel Valbuena.<\/p>\n<p style=\"text-align: justify;\">The candidate will be able to go on scientifical visits to the groups of Prof. Miguel Pruneda (CINN), Prof. Ion Errea (UPV-EHU and CFM) and Prof. H\u00e9ctor Ochoa (Columbia University).<\/p>\n<p>[\/et_pb_text][\/et_pb_column][\/et_pb_row][et_pb_row column_structure=&#8221;1_2,1_2&#8243; _builder_version=&#8221;4.18.0&#8243; _module_preset=&#8221;default&#8221; global_colors_info=&#8221;{}&#8221;][et_pb_column type=&#8221;1_2&#8243; _builder_version=&#8221;4.18.0&#8243; _module_preset=&#8221;default&#8221; global_colors_info=&#8221;{}&#8221;][et_pb_image src=&#8221;https:\/\/idealcofund-project.eu\/phd\/wp-content\/uploads\/2023\/01\/First-principles-calculations-in-Transition-Metal-Chalcogenides_1.png&#8221; title_text=&#8221;First-principles calculations in Transition Metal Chalcogenides_1&#8243; _builder_version=&#8221;4.18.0&#8243; _module_preset=&#8221;default&#8221; global_colors_info=&#8221;{}&#8221;][\/et_pb_image][\/et_pb_column][et_pb_column type=&#8221;1_2&#8243; _builder_version=&#8221;4.18.0&#8243; _module_preset=&#8221;default&#8221; global_colors_info=&#8221;{}&#8221;][et_pb_image src=&#8221;https:\/\/idealcofund-project.eu\/phd\/wp-content\/uploads\/2023\/01\/First-principles-calculations-in-Transition-Metal-Chalcogenides_2.png&#8221; title_text=&#8221;First-principles calculations in Transition Metal Chalcogenides_2&#8243; _builder_version=&#8221;4.18.0&#8243; _module_preset=&#8221;default&#8221; global_colors_info=&#8221;{}&#8221;][\/et_pb_image][\/et_pb_column][\/et_pb_row][et_pb_row _builder_version=&#8221;4.16&#8243; _module_preset=&#8221;default&#8221; custom_padding=&#8221;||6px|||&#8221; global_colors_info=&#8221;{}&#8221;][et_pb_column type=&#8221;4_4&#8243; _builder_version=&#8221;4.16&#8243; _module_preset=&#8221;default&#8221; global_colors_info=&#8221;{}&#8221;][et_pb_text disabled_on=&#8221;off|off|off&#8221; _builder_version=&#8221;4.18.0&#8243; _module_preset=&#8221;default&#8221; custom_margin=&#8221;||29px|||&#8221; custom_padding=&#8221;0px|||||&#8221; global_colors_info=&#8221;{}&#8221;]<\/p>\n<h2 style=\"text-align: left;\"><strong>APPLICANT&#8217;S REQUIREMENTS<\/strong><\/h2>\n<p style=\"text-align: justify;\">The PhD candidate should have a degree in Physics or Chemistry with special focus on condensed matter. Knowledge in computational physics\/chemistry, especially density functional theory codes, is desired. The PhD candidate would also have good programming skills (Fortran, python). It is also very important that the candidate is highly motivated, open minded and has excellent teamwork capabilities. Furthermore, a high level of English (both written and spoken) is mandatory.<\/p>\n<p>[\/et_pb_text][et_pb_text _builder_version=&#8221;4.18.0&#8243; _module_preset=&#8221;default&#8221; custom_margin=&#8221;||29px||false|false&#8221; custom_padding=&#8221;0px||||false|false&#8221; global_colors_info=&#8221;{}&#8221;]<\/p>\n<h2><strong>RESEARCH GROUP DESCRIPTION<\/strong><\/h2>\n<p style=\"text-align: justify;\"><span>We are a young research group focused on studying the structural and electronic properties of materials by means of, mainly, first-principles calculations. We are interested in the electronic properties of different two-dimensional materials. These materials have captivated the scientific community since the first isolation of graphene because of the wide range of physical properties they display. Our goal is to understand the structural and electronic properties from a fundamental point of view so we can tune those properties in a desired way by applying different stimuli to the materials. To achieve this, we use first-principles packages that can calculate the properties of materials based on density functional theory. Nowadays, besides developing our own theoretical research lines, we also work closely with experimental colleagues with whom we make new predictions of properties of materials or interesting physical phenomena, as well as help with the interpretation of their measurements.<\/span><\/p>\n<p>[\/et_pb_text][et_pb_text _builder_version=&#8221;4.18.0&#8243; _module_preset=&#8221;default&#8221; custom_margin=&#8221;||29px||false|false&#8221; custom_padding=&#8221;0px||||false|false&#8221; global_colors_info=&#8221;{}&#8221;]<\/p>\n<h2><strong>RESEARCH SUPERVISOR<\/strong><\/h2>\n<p>Dr Jose Angel Silva Guill\u00e9n<br \/><a href=\"mailto:joseangel.silva@imdea.org\">joseangel.silva@imdea.org<\/a>\u00a0<\/p>\n<p>Research Group website: <a href=\"https:\/\/www.imdeananociencia.org\/first-principles-modelling-for-quantum-materials\/home\">https:\/\/www.imdeananociencia.org\/first-principles-modelling-for-quantum-materials\/home<\/a><\/p>\n<p>Other websites:<\/p>\n<p><span><a href=\"http:\/\/bit.ly\/34bCYRN\">bit.ly\/34bCYRN<\/a><\/span><br \/><span><a href=\"http:\/\/bit.ly\/31K4KE3\">bit.ly\/31K4KE3<\/a><\/span><\/p>\n<p>&nbsp;<\/p>\n<p>[\/et_pb_text][et_pb_code _builder_version=&#8221;4.18.0&#8243; _module_preset=&#8221;default&#8221; global_colors_info=&#8221;{}&#8221; locked=&#8221;off&#8221;]<a href=\"https:\/\/twitter.com\/share?ref_src=twsrc%5Etfw\" class=\"twitter-share-button\" data-show-count=\"false\">Tweet<\/a><script async src=\"https:\/\/platform.twitter.com\/widgets.js\" charset=\"utf-8\"><\/script><!-- [et_pb_line_break_holder] -->[\/et_pb_code][et_pb_text disabled_on=&#8221;on|on|on&#8221; _builder_version=&#8221;4.18.0&#8243; _module_preset=&#8221;default&#8221; header_3_text_color=&#8221;#5D5A5A&#8221; custom_margin=&#8221;||29px||false|false&#8221; custom_padding=&#8221;0px||||false|false&#8221; disabled=&#8221;on&#8221; global_colors_info=&#8221;{}&#8221;]<\/p>\n<h2><strong>ETHICS SELF-ASSESSMENT<\/strong><\/h2>\n<h3><\/h3>\n<h3>1. Human Embryonic Stem Cells and Human Embryos<\/h3>\n<table border=\"1\" style=\"width: 100%; border-collapse: collapse; float: left;\">\n<tbody>\n<tr>\n<td style=\"width: 125%;\">Does this activity involve Human Embryonic Stem Cells (hESCs)?<\/td>\n<td style=\"width: 27.4194%;\">No<\/td>\n<\/tr>\n<tr>\n<td style=\"width: 125%;\">Does this activity involve the use of human embryos?<\/td>\n<td style=\"width: 27.4194%;\">No<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<h3><\/h3>\n<h3><\/h3>\n<h3><\/h3>\n<h3>2. Humans<\/h3>\n<table border=\"1\" style=\"border-collapse: collapse; width: 100%;\">\n<tbody>\n<tr>\n<td style=\"width: 96.1291%;\">Does this activity involve human participants?<\/td>\n<td style=\"width: 3.87092%;\">No<\/td>\n<\/tr>\n<tr>\n<td style=\"width: 96.1291%;\">Does this activity involve interventions (physical also including imaging technology, behavioural treatments, etc.) on the study participants?<\/td>\n<td style=\"width: 3.87092%;\">No<\/td>\n<\/tr>\n<tr>\n<td style=\"width: 96.1291%;\">Does this activity involve conducting a clinical study as defined by the Clinical Trial Regulation (EU 536\/2014)? (using pharmaceuticals, biologicals, radiopharmaceuticals, or advanced therapy medicinal products)<\/td>\n<td style=\"width: 3.87092%;\">No<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<h3>3. Human cells\/Tissues<\/h3>\n<table border=\"1\" style=\"border-collapse: collapse; width: 100%;\">\n<tbody>\n<tr>\n<td style=\"width: 96.7742%;\">Does this activity involve the use of human cells or tissues?<\/td>\n<td style=\"width: 3.22581%;\">No<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<h3>4. Personal Data<\/h3>\n<table border=\"1\" style=\"border-collapse: collapse; width: 100%;\">\n<tbody>\n<tr>\n<td style=\"width: 98.0754%;\">Does this activity involve processing of personal data?<\/td>\n<td style=\"width: 6.14888%;\">No<\/td>\n<\/tr>\n<tr>\n<td style=\"width: 98.0754%;\">Does this activity involve further processing of previously collected personal data (including use of preexisting data sets or sources, merging existing data sets)?<\/td>\n<td style=\"width: 6.14888%;\">No<\/td>\n<\/tr>\n<tr>\n<td style=\"width: 98.0754%;\">Is it planned to export personal data from the EU to non-EU countries? Specify the type of personal data and countries involved<\/td>\n<td style=\"width: 6.14888%;\">No<\/td>\n<\/tr>\n<tr>\n<td style=\"width: 98.0754%;\">Is it planned to import personal data from non-EU countries into the EU or from a non-EU country to another non-EU country? Specify the type of personal data and countries involved<\/td>\n<td style=\"width: 6.14888%;\">No<\/td>\n<\/tr>\n<tr>\n<td style=\"width: 98.0754%;\">Does this activity involve the processing of personal data related to criminal convictions or offences?<\/td>\n<td style=\"width: 6.14888%;\">No<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<h3>5. Animals<\/h3>\n<table border=\"1\" style=\"border-collapse: collapse; width: 100%;\">\n<tbody>\n<tr>\n<td style=\"width: 95.4839%;\">Does this activity involve animals?<\/td>\n<td style=\"width: 4.51613%;\">No<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<h3>6. Non-EU Countries<\/h3>\n<table border=\"1\" style=\"border-collapse: collapse; width: 100%;\">\n<tbody>\n<tr>\n<td style=\"width: 120.729%;\">Will some of the activities be carried out in non-EU countries?<\/td>\n<td style=\"width: 3.23625%;\">No<\/td>\n<\/tr>\n<tr>\n<td style=\"width: 120.729%;\">In case non-EU countries are involved, do the activities undertaken in these countries raise potential ethics issues?<\/td>\n<td style=\"width: 3.23625%;\">No<\/td>\n<\/tr>\n<tr>\n<td style=\"width: 120.729%;\">It is planned to use local resources (e.g. animal and\/or human tissue samples, genetic material, live animals, human remains, materials of historical value, endangered fauna or flora samples, etc.)?<\/td>\n<td style=\"width: 3.23625%;\">No<\/td>\n<\/tr>\n<tr>\n<td style=\"width: 120.729%;\">Is it planned to import any material (other than data) from non-EU countries into the EU or from a non-EU country to another non-EU country?<\/td>\n<td style=\"width: 3.23625%;\">No<\/td>\n<\/tr>\n<tr>\n<td style=\"width: 120.729%;\">Is it planned to export any material (other than data) from the EU to non-EU countries?<\/td>\n<td style=\"width: 3.23625%;\">No<\/td>\n<\/tr>\n<tr>\n<td style=\"width: 120.729%;\">Does this activity involve low and\/or lower middle income countries?<\/td>\n<td style=\"width: 3.23625%;\">No<\/td>\n<\/tr>\n<tr>\n<td style=\"width: 120.729%;\">Could the situation in the country put the individuals taking part in the activity at risk?<\/td>\n<td style=\"width: 3.23625%;\">No<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<h3>7. Environment, Health and Safety<\/h3>\n<table border=\"1\" style=\"border-collapse: collapse; width: 100%;\">\n<tbody>\n<tr>\n<td style=\"width: 97.4194%;\">Does this activity involve the use of substances or processes that may cause harm to the environment, to animals or plants.(during the implementation of the activity or further to the use of the results, as a possible impact) ?<\/td>\n<td style=\"width: 3.22581%;\">No<\/td>\n<\/tr>\n<tr>\n<td style=\"width: 97.4194%;\">Does this activity deal with endangered fauna and\/or flora \/ protected areas?<\/td>\n<td style=\"width: 3.22581%;\">No<\/td>\n<\/tr>\n<tr>\n<td style=\"width: 97.4194%;\">Does this activity involve the use of substances or processes that may cause harm to humans, including those performing the activity.(during the implementation of the activity or further to the use of the results, as a possible impact) ?<\/td>\n<td style=\"width: 3.22581%;\">No<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<h3>8. Artificial Intelligence<\/h3>\n<table border=\"1\" style=\"border-collapse: collapse; width: 100%;\">\n<tbody>\n<tr>\n<td style=\"width: 95.8065%;\">Does this activity involve the development, deployment and\/or use of Artificial Intelligence?<\/td>\n<td style=\"width: 4.19359%;\">No<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<p>&nbsp;<\/p>\n<table border=\"1\" style=\"border-collapse: collapse; width: 100%;\">\n<tbody>\n<tr>\n<td style=\"width: 98.3871%;\">Are there any other ethics issues that should be taken into consideration?<\/td>\n<td style=\"width: 3.22581%;\">No<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<p>&nbsp;<\/p>\n<p>[\/et_pb_text][\/et_pb_column][\/et_pb_row][\/et_pb_section][et_pb_section fb_built=&#8221;1&#8243; _builder_version=&#8221;4.16&#8243; _module_preset=&#8221;default&#8221; custom_padding=&#8221;0px|||||&#8221; global_colors_info=&#8221;{}&#8221;][\/et_pb_section]<\/p>\n","protected":false},"excerpt":{"rendered":"<p><div class=\"et_pb_module lwp_divi_breadcrumbs lwp_divi_breadcrumbs_0\">\n\t\t\t\t\n\t\t\t\t\n\t\t\t\t\n\t\t\t\t\n\t\t\t\t\n\t\t\t\t\n\t\t\t\t<div class=\"et_pb_module_inner\">\n\t\t\t\t\t<div class=\"lwp-breadcrumbs\"> <span class=\"before\"><\/span> <span vocab=\"https:\/\/schema.org\/\" typeof=\"BreadcrumbList\"><span property=\"itemListElement\" typeof=\"ListItem\"><a property=\"item\" typeof=\"WebPage\" href=\"https:\/\/idealcofund-project.eu\/phd\/\" class=\"home\"><span property=\"name\">Inicio<\/span><\/a><meta property=\"position\" content=\"1\"><\/span> <span class=\"separator et-pb-icon\">&amp;#x39;<\/span> <\/span><\/div>\n\t\t\t\t<\/div>\n\t\t\t<\/div>First-principles calculations in Transition Metal ChalcogenidesRESEARCH PROGRAMME P2: Quantum materials at the nanoscalePhD PROJECT DESCRIPTION The experimental advances developed since the discovery of graphene in 2004 by the Nobel laureates A. Geim and K. Novoselov opened up the possibility to study other types of layered materials. Albeit [&hellip;]<\/p>\n","protected":false},"author":156,"featured_media":0,"parent":625,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"_et_pb_use_builder":"on","_et_pb_old_content":"","_et_gb_content_width":"","inline_featured_image":false,"footnotes":""},"class_list":["post-1885","page","type-page","status-publish","hentry"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v23.0 - https:\/\/yoast.com\/wordpress\/plugins\/seo\/ -->\n<title>First-principles calculations in Transition Metal Chalcogenides - IDEAL PhD Cofund<\/title>\n<meta name=\"robots\" content=\"noindex, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"First-principles calculations in Transition Metal Chalcogenides - IDEAL PhD Cofund\" \/>\n<meta property=\"og:description\" content=\"First-principles calculations in Transition Metal ChalcogenidesRESEARCH PROGRAMME P2: Quantum materials at the nanoscalePhD PROJECT DESCRIPTION The experimental advances developed since the discovery of graphene in 2004 by the Nobel laureates A. Geim and K. Novoselov opened up the possibility to study other types of layered materials. 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