Browsing by Author "Menéndez Proupin, Eduardo"

Now showing items 1-13 of 13

    • Accuracy of the Heyd-Scuseria-Ernzerhof hybrid functional to describe many-electron interactions and charge ... 
      Flores, Mauricio; Orellana, Walter; Menéndez Proupin, Eduardo (American Physical Society, 2018)
      Hybrid functionals, which mix a fraction of Hartree-Fock exchange with local or semilocal exchange, have become increasingly popular in quantum chemistry and computational materials science. Here, we assess the accuracy ...
    • Band alignment in Cu2O/CH3NH3PbI3 interfaces 
      Lodeiro Moraga, Lucas Nicolás (Universidad de Chile, 2022)
      La generación de energía utilizando la radiación solar como suministro es una de las tecnologías más prometedoras para poder enfrentar el calentamiento global y el aumento de la concentración de CO2 en la atmósfera, ...
    • Computer simulation of elastic constants of hydroxyapatite and fluorapatite 
      Menéndez Proupin, Eduardo; Cervantes Rodríguez, S.; Osorio Pulgar, R.; Franco Cisterna, M.; Camacho Montes, H.; Fuentes, M. E. (2011)
      Hydroxyapatite (HAP) and fluorapatite (FAP) are essential components of dental enamel and bone. In this paper, we report a computational study of the elastic properties of HAP and FAP using ab initio and force field ...
    • Electronic and thermal properties of non-stoichiometric and doped cobaltum antimonide 
      Velasco-Soto, Diego; Menéndez Proupin, Eduardo; Realyvazquez-Guevara, Rebeca; Matutes-Aquino, José (Institute of Physics Publishing, 2018)
      The electronic, vibrational and thermal properties of stoichiometric and non-stoichiometric cobalt antimonide CoSb x (x = 2.81, 2.875, and 3) are investigated by means of first principle calculations and thermal measurements. ...
    • Electronic excitations of C 60 aggregates 
      Montero Alejo, Ana; Menéndez Proupin, Eduardo; Fuentes, M. E.; Delgado, A.; Montforts, F. P.; Montero Cabrera, Luis; García de la Vega, José M. (2012)
      Excitation properties of the isolated C 60 and (C 60) N model clusters (N = 2, 3, 4, 6 and 13) are studied using an a priori parameterized and self-consistent Hamiltonian, the Complete Neglect of Differential Overlap ...
    • Energetics and electronic properties of interstitial chlorine in CdTe 
      Orellana, Walter; Menéndez Proupin, Eduardo; Flores, Mauricio A. (Wiley, 2018)
      The role of interstitial chlorine in the electronic properties of CdTe isaddressed by density functional theory calculations including hybrid func-tionals and large unit cells. The stability and diffusion energy barriers ...
    • Estudio teórico de Cu2O y CH3 NH3PbI3: estructura electrónica y alineamiento de bandas 
      Jiménez Meza, Karla Andrea (2018-12)
      The interface between cuprite (Cu2O) and perovskite MAPI (CH3NH3PbI3) was studied through density functional theory (DFT). The Cu2O was proposed as the hole transporting material in the perovskite solar cells, and in ...
    • Optical, Electronic, and Magnetic Engineering of «111» Layered Halide Perovskites 
      Vargas, Brenda; Torres Cadena, Raúl; Rodríguez Hernández, Joelis; Gembicky, Milan; Xie, Haomiao; Jiménez Mier, José; Liu, Yi Sheng; Menéndez Proupin, Eduardo; Dunbar, Kim R.; Lopez, Nazario; Olalde Velasco, Paul; Solís Ibarra, Diego (American Chemical Society, 2018)
      © 2018 American Chemical Society. Antimony and bismuth «111» layered perovskites have recently attracted significant attention as possible, nontoxic alternatives to lead halide perovskites. Unlike lead halide perovskites, ...
    • Self-compensation in phosphorus-doped CdTe 
      Flores, Mauricio A.; Orellana, Walter; Menéndez Proupin, Eduardo (American Physical Society, 2017)
      We investigate the self-compensation mechanism in phosphorus-doped CdTe. The formation energies, charge transition levels, and defect states of several P-related point defects susceptible to cause self-compensation are ...
    • Sn-doped CdTe as promising intermediate-band photovoltaic material 
      Flores, Mauricio A.; Menéndez Proupin, Eduardo; Orellana, Walter; Peña, Juan L. (Institute of Physics, 2017)
      The formation energies, charge transition levels and quasiparticle defect states of several tin-related impurities are investigated within the DFT + GW formalism. The optical spectrum obtained from the solution of the ...
    • Strength of polycrystalline coarse-grained platinum to 330 GPa and of nanocrystalline platinum to 70 GPa ... 
      Singh, Anil K.; Liermann, Hanns-Peter; Akahama, Yuichi; Saxena, Surendra K.; Menéndez Proupin, Eduardo (AMER INST PHYSICS, 2008-03-15)
      X-ray diffraction patterns from platinum foil 300 nm grain size have been recorded up to 330 GPa using a beveled-anvil diamond cell. The compressive strength has been determined from the analysis of the diffraction ...
    • Study of isolated point charge defects in CdTe by Ab-Initio calculations 
      Casanova Páez, Marcos Andrés (Universidad de Chile, 2017)
      La generación de energía a través de la radiación solar es una de las tecnologías más prometedoras para un futuro sustentable. En particular, las tecnologías fotovoltaicas de telururo de cadmio (CdTe) aún se encuentran ...
    • Ultrathin carbon nanotube with single, double, and triple bonds 
      Menéndez Proupin, Eduardo; Montero Alejo, Ana; García de la Vega, José M. (2012)
      A metastable carbon nanotube with single, double, and triple bonds has been predicted from abinitio simulation. It results from the relaxation of an ideal carbon nanotube with chirality (2,1), without any potential barrier ...