Browsing by Author "XX676816"
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Menéndez Proupin, Eduardo; Singh, Anil K. (2007)Firstprinciples calculations of the equation of state and singlecrystal elastic constants of platinum have been carried out to 650 GPa using densityfunctional theory (DFT). The present equation of state deduced at 300 ...

Menéndez Proupin, Eduardo; Giannozzi, P.; Peralta, J.; Gutiérrez, G. (2009)The structural shortrange order of amorphous compounds with the composition CdTeOx aCdTeOx is investigated by means of ab initio molecular dynamics. The interatomic forces have been calculated using a planewave ...

Orellana, W.; Gutiérrez, G.; Menéndez Proupin, Eduardo; Rogan Castillo, José; García, G.; Manoun, B.; Saxena, S. (PERGAMONELSEVIER SCIENCE LTD, 200609)Structural and electronic properties of Ti3Si0.5Ge0.5C2 under pressure up to 80 GPa are studied by means of first principles calculation based on density functional theory (DFT). The total energy, lattice parameters and ...

Menéndez Proupin, Eduardo; Delgado, Alain; Montero Alejo, Ana L.; García de la Vega, José M. (Elsevier, 2014)The UV absorption spectrum of C60 in nhexane solvent has been revised by means of numerical analysis and timedependent density functional theory (TDDFT). The absorption spectrum in the range 3–7 eV has been fitted by ...

Montero Alejo, A. L.; Fuentes, M. E.; Menéndez Proupin, Eduardo; Orellana, W.; Bunge, C. F.; Montero, L. A.; García de la Vega, José M. (AMER PHYSICAL SOC, 20100607)Optical properties of three kinds of zigzag 5,0 , 13,0 , and 9,0 singlewalled carbon nanotubes SWCNTs are studied using an approximate quantum mechanical method named complete neglect of differential overlap, which ...

Atomic scale model and electronic structure of Cu2O/CH3NH3PbI3 interfaces in perovskite solar cells Castellanos Águila, Jesús; Lodeiro, Lucas; Menéndez Proupin, Eduardo; Montero Alejo, Ana L.; Palacios, Pablo; Conesa, José C.; Wahnon, Perla (American Chemical Society, 2020)Cuprous oxide has been conceived as a potential alternative to traditional organic holetransport layers in hybrid halide perovskitebased solar cells. Device simulations predict record efficiencies using this semiconductor, ...

Loyola, Claudia; Menéndez Proupin, Eduardo; Gutiérrez Gallardo, Gonzalo (SPRINGER, 201004)A study of the vibrational density of states (DOS) of cAl2O3 is presented. Four structural models from the recent literature are considered: vacant spinel model and three nonspinel models. The vacant spinel and one ...

Vargas, Brenda; Torres Cadena, Raúl; Reyes Castillo, Diana; Rodríguez Hernández, Joelis; Gembicky, Milan; Menéndez Proupin, Eduardo; Solís Ibarra, Diego (American Chemical Society, 2020)

Gutiérrez Gallardo, Gonzalo; Menéndez Proupin, Eduardo; Loyola, Claudia; Peralta, Joaquín; Davis, Sergio (SPRINGER, 20100515)Molecular dynamic (MD) simulations, both classical and ab initio, of amorphous GeO2 (germania), Al2O3 (alumina), and CdTeO compounds are presented. We focus our attention on the structural and vibrational properties, ...

Lizárraga, R.; Holmström, E.; Amézaga, Alexis; Bock, N.; Peery, T.; Menéndez Proupin, Eduardo; Giannozzi, P. (SPRINGER, 20100315)We show the importance of considering the detailed local distributions of oxygen atoms around tellurium in CdTeOx glasses when interpreting Xray photoemission experiments. We perform first principles calculations of ...

Gutiérrez Gallardo, Gonzalo; Menéndez Proupin, Eduardo; Singh, Anil K. (AMER INST PHYSICS, 20060515)Firstprinciples calculations of the singlecrystal elastic constants of the bodycentered cubic phase of bismuth are carried out in the pressure range of 31191 GPa. The calculations are performed in the framework of ...

Menéndez Proupin, Eduardo; Palacios, Pablo; Wahnón, Perla (Elsevier, 2015)Point defects in Ga and Aldoped ZnO thin films are studied by means of first principles electronic structure calculations. Candidate defects are identified to explain recently observed differences in electrical and ...

Menéndez Proupin, Eduardo; Amézaga, A; Cruz Hernández, N. (Elsevier, 2014)A simple method to obtain a gapcorrected band structure of cadmium telluride within density functional theory is presented. Onsite Coulomb selfinteractionlike correction potential has been applied to the 5pshell of ...

Aragón, F. H.; Coaquira, J. A. H.; Villegas Lelovsky, L.; Silva, S. W. da; Cesar, D. F.; Nagamine, L. C.; Cohen, R.; Menéndez Proupin, Eduardo; Morais, P. C. (IOP Publishing, 2015)In this study, we report on the structural and hyperfine properties of Aldoped SnO2 nanoparticles synthesized by a polymer precursor method. The xray diffraction data analysis carried out using the Rietveld refinement ...

Flores, Mauricio; Orellana, Walter; Menéndez Proupin, Eduardo (Amer Physical Soc, 2016)The role of oxygen doping in CdTe is addressed by firstprinciples calculations. Formation energies, charge transition levels, and quasiparticle defect states are calculated within the DFT + GW formalism. The formation of ...

Lodeiro, Lucas; Barría Cáceres, Felipe; Jiménez, Karla; Contreras, Renato; Montero Alejo, Ana L.; Menéndez Proupin, Eduardo (Amer Chemical Soc, 2020)Characterization and control of surfaces and interfaces are critical for photovoltaic and photocatalytic applications. In this work, we propose CH3NH3PbI3 (MAPI) perovskite slab models whose energy levels, free of quantum ...

Montero Alejo, Ana; Menéndez Proupin, Eduardo; Hidalgo Rojas, D.; Palacios, P.; Wahnón, P.; Conesa, J. C. (Amer Chemical Society, 2016)Hybrid organicinorganic perovskites are semiconductors with disordered structures and remarkable properties for photovoltaic applications. Many theoretical investigations have attempted to obtain structural models of the ...

Menéndez Proupin, Eduardo; Beltrán Ríos, Carlos L.; Wahnón, P. (Wiley & Sons, 2015)The excitons in the orthorhombic phase of the perovskite CH3NH3PbI3 are studied using the effective mass approximation. The electronhole interaction is screened by a distancedependent dielectric function, as described ...

Singh, Anil K.; Menéndez Proupin, Eduardo; Gutiérrez, G.; Akahama, Yuichi; Kawamura, H. (PERGAMONELSEVIER SCIENCE LTD, 200610)Polycrystalline bismuth sample was compressed in a diamond anvil cell and Xray diffraction patterns from the body centered cubic phase of bismuth (bccBi) recorded in the pressure range 12222 GPa. The analysis of diffraction ...

Cabo, Alejandro; Claro, Francisco; Menéndez Proupin, Eduardo (AMERICAN PHYSICAL SOC, 200601)A modified version of the MollerPlesset approach for obtaining the correlation energy associated with a HartreeFock ground state is proposed. The method is tested in a model of interacting fermions that allows for an ...