@article{upm62399,
       publisher = {American Physical Society},
         journal = {Physical Review B},
          volume = {84},
           title = {Understanding Ti intermediate-band formation in partially inverse thiospinel MgIn2S4 through many-body approaches},
            year = {2011},
          author = {Irene Aguilera Bonet and Pablo Palacios Clemente and Perla Wahn{\'o}n Benarroch},
           pages = {115106--1},
          number = {11},
        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.},
             url = {https://oa.upm.es/62399/}
}