eprintid: 62399 rev_number: 15 eprint_status: archive userid: 2101 dir: disk0/00/06/23/99 datestamp: 2020-03-26 10:44:23 lastmod: 2020-03-26 10:44:23 status_changed: 2020-03-26 10:44:23 type: article metadata_visibility: show creators_name: Aguilera Bonet, Irene creators_name: Palacios Clemente, Pablo creators_name: Wahnón Benarroch, Perla title: Understanding Ti intermediate-band formation in partially inverse thiospinel MgIn2S4 through many-body approaches publisher: American Physical Society rights: by-nc-nd ispublished: pub subjects: telecomunicaciones full_text_status: public abstract: Indium atoms in octahedral sites are substituted by Ti atoms in spinel MgIn2S4, where d states of Ti form an intermediate band. However, the complex spinel structure of the host semiconductor requires a supercell study of the intermediate-band compound. Self-consistent many-body approaches are applied to the smaller cell of this material, starting from the static Coulomb-hole and screened-exchange approximation to the GW approach and then carrying out a perturbative GW calculation. We discuss the influence of many-body effects on the formation of the intermediate band through a comparison with density functional theory (DFT) and DFT+U. We find that both the self-consistent parameter-free many-body and DFT+U+G0W0 calculations indicate that only a totally occupied intermediate band can be formed by Ti in inverse MgIn2S4. This justifies the use of DFT+U+G0W0 to treat the supercells, when the self-consistent GW is not affordable. date_type: published date: 2011 publication: Physical Review B volume: 84 number: 11 pagerange: 115106-1 id_number: 10.1103/PhysRevB.84.115106 institution: Ies department: otro issn: 2469-9950 official_url: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.84.115106 comprojects_type: MINECO comprojects_type: MINECO comprojects_type: CM comprojects_code: CSD2006-04 comprojects_code: MAT2009-14625-C03-01 comprojects_code: S-2009/ENE-1477 comprojects_acronym: GENESIS-FV comprojects_acronym: NUMANCIA 2 comprojects_title: Investigación en materia de una nueva generación de materiales, células y sistemas para la conversión fotovoltaica. Consolider-Ingenio 2010 comprojects_title: Diseño, síntesis y caracterización de materiales fotovoltaicos avanzados de alta eficiencia comprojects_title: Nueva generación de materiales, dispositivos y estrategias fotovoltaicas para un mejor aprovechamiento de la energía del sol citation: Aguilera Bonet, Irene and Palacios Clemente, Pablo and Wahnón Benarroch, Perla (2011). Understanding Ti intermediate-band formation in partially inverse thiospinel MgIn2S4 through many-body approaches. "Physical Review B", v. 84 (n. 11); pp. 115106-1. ISSN 2469-9950. https://doi.org/10.1103/PhysRevB.84.115106 . document_url: https://oa.upm.es/62399/1/Understanding_Ti_intermediate_band.pdf