3 resultados para density function theory

em Universidad Politécnica de Madrid


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Intermittency phenomenon is a continuous route from regular to chaotic behaviour. Intermittency is an occurrence of a signal that alternates chaotic bursts between quasi-regular periods called laminar phases, driven by the so called reinjection probability density function (RPD). In this paper is introduced a new technique to obtain the RPD for type-II and III intermittency. The new RPD is more general than the classical one and includes the classical RPD as a particular case. The probabilities of the laminar length, the average laminar lengths and the characteristic relations are determined with and without lower bound of the reinjection in agreement with numerical simulations. Finally, it is analyzed the noise effect in intermittency. A method to obtain the noisy RPD is developed extending the procedure used in the noiseless case. The analytical results show a good agreement with numerical simulations.

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he nitrogen content dependence of the electronic properties for copper nitride thin films with an atomic percentage of nitrogen ranging from 26 ± 2 to 33 ± 2 have been studied by means of optical (spectroscopic ellipsometry), thermoelectric (Seebeck), and electrical resistivity measurements. The optical spectra are consistent with direct optical transitions corresponding to the stoichiometric semiconductor Cu3N plus a free-carrier contribution, essentially independent of temperature, which can be tuned in accordance with the N-excess. Deviation of the N content from stoichiometry drives to significant decreases from − 5 to − 50 μV/K in the Seebeck coefficient and to large enhancements, from 10− 3 up to 10 Ω cm, in the electrical resistivity. Band structure and density of states calculations have been carried out on the basis of the density functional theory to account for the experimental results.

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The electronic structure of modified chalcopyrite CuInS2 has been analyzed from first principles within the density functional theory. The host chalcopyrite has been modified by introducing atomic impurities M at substitutional sites in the lattice host with M = C, Si, Ge, Sn, Ti, V, Cr, Fe, Co, Ni, Rh, and Ir. Both substitutions M for In and M for Cu have been analyzed. The gap and ionization energies are obtained as a function of the M-S displacements. It is interesting for both spintronic and optoelectronic applications because it can provide significant information with respect to the pressure effect and the nonradiative recombination.