7 resultados para Deformation theory

em Repositório Institucional UNESP - Universidade Estadual Paulista "Julio de Mesquita Filho"


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An alternative theoretical method to simulate the structural deformation induced by Mn-doping in BaTiO3 is proposed. The periodic quantum-mechanical method is based on density functional theory at B3LYP level. The structural models were obtained from Rietveld refinement of the undoped and Mn doped BaTiO3 X-ray diffraction data. This modelization gives access to the dopant General effect on the electronic structure. In fact, the influence of the doing element itself on the electronic configuration is barely local: therefore, it is not included in the simulation. The simplicity of the model makes it available for working within a wide range of materials.(C) 2004 Published bv Elsevier B.V.

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This article reports a theoretical study based on experimental results for barium zirconate, BaZrO3 (BZ) thin films, using periodic mechanic quantum calculations to analyze the symmetry change in a structural order-disorder simulation. Four periodic models were simulated using CRYSTAL98 code to represent the ordered and disordered BZ structures. The results were analyzed in terms of the energy level diagrams and atomic orbital distributions to explain and understand the BZ photoluminescence properties (PL) at room temperature for the disordered structure based on structural deformation and symmetry changes. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 111: 694-701, 2011

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The relation between the spin and the mass of an infinite number of particles in a q-deformed dual string theory is studied. For the deformation parameter q a root of unity, in addition to the relation of such values of q with the rational conformal field theory, the Fock space of each oscillator mode in the Fubini-Veneziano operator formulation becomes truncated. Thus, based on general physical grounds, the resulting spin-(mass)2 relation is expected to be below the usual linear trajectory. For such specific values of q, we find that the linear Regge trajectory turns into a square-root trajectory as the mass increases.

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