Browsing by Author "XX676816"
Now showing items 1-20 of 24
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(2007)First-principles calculations of the equation of state and single-crystal elastic constants of platinum have been carried out to 650 GPa using density-functional theory (DFT). The present equation of state deduced at 300 ...
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(2009)The structural short-range order of amorphous compounds with the composition CdTeOx a-CdTeOx is investigated by means of ab initio molecular dynamics. The interatomic forces have been calculated using a plane-wave ...
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(PERGAMON-ELSEVIER SCIENCE LTD, 2006-09)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 ...
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(Elsevier, 2014)The UV absorption spectrum of C60 in n-hexane solvent has been revised by means of numerical analysis and time-dependent density functional theory (TDDFT). The absorption spectrum in the range 3–7 eV has been fitted by ...
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(AMER PHYSICAL SOC, 2010-06-07)Optical properties of three kinds of zigzag 5,0 , 13,0 , and 9,0 single-walled carbon nanotubes SWCNTs are studied using an approximate quantum mechanical method named complete neglect of differential overlap, which ...
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Atomic scale model and electronic structure of Cu2O/CH3NH3PbI3 interfaces in perovskite solar cells (American Chemical Society, 2020)Cuprous oxide has been conceived as a potential alternative to traditional organic hole-transport layers in hybrid halide perovskite-based solar cells. Device simulations predict record efficiencies using this semiconductor, ...
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(SPRINGER, 2010-04)A study of the vibrational density of states (DOS) of c-Al2O3 is presented. Four structural models from the recent literature are considered: vacant spinel model and three nonspinel models. The vacant spinel and one ...
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(American Chemical Society, 2020)
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(SPRINGER, 2010-05-15)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, ...
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(SPRINGER, 2010-03-15)We show the importance of considering the detailed local distributions of oxygen atoms around tellurium in CdTeOx glasses when interpreting X-ray photoemission experiments. We perform first principles calculations of ...
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(AMER INST PHYSICS, 2006-05-15)First-principles calculations of the single-crystal elastic constants of the body-centered cubic phase of bismuth are carried out in the pressure range of 31-191 GPa. The calculations are performed in the framework of ...
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(Elsevier, 2015)Point defects in Ga- and Al-doped 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 ...
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(Elsevier, 2014)A simple method to obtain a gap-corrected band structure of cadmium telluride within density functional theory is presented. On-site Coulomb self-interaction-like correction potential has been applied to the 5p-shell of ...
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(IOP Publishing, 2015)In this study, we report on the structural and hyperfine properties of Al-doped SnO2 nanoparticles synthesized by a polymer precursor method. The x-ray diffraction data analysis carried out using the Rietveld refinement ...
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(Amer Physical Soc, 2016)The role of oxygen doping in CdTe is addressed by first-principles calculations. Formation energies, charge transition levels, and quasiparticle defect states are calculated within the DFT + GW formalism. The formation of ...
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(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 ...
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(Amer Chemical Society, 2016)Hybrid organic-inorganic perovskites are semiconductors with disordered structures and remarkable properties for photovoltaic applications. Many theoretical investigations have attempted to obtain structural models of the ...
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(Wiley & Sons, 2015)The excitons in the orthorhombic phase of the perovskite CH3NH3PbI3 are studied using the effective mass approximation. The electron-hole interaction is screened by a distance-dependent dielectric function, as described ...
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(PERGAMON-ELSEVIER SCIENCE LTD, 2006-10)Polycrystalline bismuth sample was compressed in a diamond anvil cell and X-ray diffraction patterns from the body centered cubic phase of bismuth (bcc-Bi) recorded in the pressure range 12-222 GPa. The analysis of diffraction ...
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(AMERICAN PHYSICAL SOC, 2006-01)A modified version of the Moller-Plesset approach for obtaining the correlation energy associated with a Hartree-Fock ground state is proposed. The method is tested in a model of interacting fermions that allows for an ...
