Browsing by Author "XX676816"

Now showing items 21-24 of 24

    • Quantitative local environment characterization in amorphous oxides 
      Amézaga, Alexis; Holmström, Erik; Lizárraga, Raquel; Menéndez Proupin, Eduardo; Bartolo Pérez, P.; Giannozzi, Paolo (AMER PHYSICAL SOCIETY, 2010-01-27)
      We perform density-functional-theory calculations of electronic core levels to obtain the tellurium x-ray photoelectron spectra in the amorphous solar-energy materials CdTeOx x=0.2, 1, 2, and 3 . We quantify the distribution ...
    • Self-consistent relativistic band structure of the CH3NH3PbI3 perovskite 
      Menéndez Proupin, Eduardo; Palacios, P.; Wahnón, P.; Conesa, J. C. (American Physical Society, 2014)
      The electronic structure and properties of the orthorhombic phase of the CH3NH3PbI3 perovskite are computed with density functional theory. The structure, optimized using a van der Waals functional, reproduces closely the ...
    • Tellurium vacancy in cadmium telluride revisited: Size effects in the electronic properties 
      Menéndez Proupin, Eduardo; Orellana, W. (Wiley & Sons, 2015)
      The quantum states and thermodynamical properties of the Te vacancy in CdTe are addressed by first principles calculations, including the supercell size and quasiparticle corrections. It is shown that the 64-atoms supercell ...
    • Theoretical study of bismuth-doped CdTe 
      Ríos González, J. A.; Menéndez Proupin, Eduardo Ariel; Peña, J. L. (IOP Publishing, 2018)
      The electronic structure and thermodynamic properties of bismuth impurities in cadmium telluride (CdTe) are studied by means density functional theory calculations. The exchange and correlation are treated using the hybrid ...