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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.
Title: | Understanding Ti intermediate-band formation in partially inverse thiospinel MgIn2S4 through many-body approaches |
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Author/s: |
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Item Type: | Article |
Título de Revista/Publicación: | Physical Review B |
Date: | 2011 |
ISSN: | 2469-9950 |
Volume: | 84 |
Subjects: | |
Faculty: | Instituto de Energía Solar (IES) (UPM) |
Department: | Otro |
Creative Commons Licenses: | Recognition - No derivative works - Non commercial |
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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.
Type | Code | Acronym | Leader | Title |
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Government of Spain | CSD2006-04 | GENESIS-FV | Unspecified | Investigación en materia de una nueva generación de materiales, células y sistemas para la conversión fotovoltaica. Consolider-Ingenio 2010 |
Government of Spain | MAT2009-14625-C03-01 | Unspecified | Unspecified | Diseño, síntesis y caracterización de materiales fotovoltaicos avanzados de alta eficiencia |
Madrid Regional Government | S-2009/ENE-1477 | NUMANCIA 2 | Unspecified | Nueva generación de materiales, dispositivos y estrategias fotovoltaicas para un mejor aprovechamiento de la energía del sol |
Item ID: | 62399 |
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DC Identifier: | https://oa.upm.es/62399/ |
OAI Identifier: | oai:oa.upm.es:62399 |
DOI: | 10.1103/PhysRevB.84.115106 |
Official URL: | https://journals.aps.org/prb/abstract/10.1103/PhysRevB.84.115106 |
Deposited by: | Biblioteca ETSI Telecomunicación |
Deposited on: | 26 Mar 2020 10:44 |
Last Modified: | 26 Mar 2020 10:44 |