Cesar R. S. da Silva

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Iron in the major lower mantle (LM) minerals undergoes a high spin (HS) to low spin (LS) transition at relevant pressures (23-135 GPa). Previous failures of standard first principles approaches to describe this phenomenon have hindered its investigation and the clarification of important consequences. Using a rotationally invariant formulation of LDA + U we(More)
The thermoelastic properties of ferropericlase Mg(1-x)Fe(x)O (x = 0.1875) throughout the iron high-to-low spin cross-over have been investigated by first principles at Earth's lower mantle conditions. This cross-over has important consequences for elasticity such as an anomalous bulk modulus (K(S)) reduction. At room temperature the anomaly is somewhat(More)
Despite its wide application, the synthesis of aminopropyl-modified magnesium-phyllosilicates was known only in the case where every silicon atom bore an organic pending group. This paper shows the preparation of aminopropyl-modified talc where tailored amounts of silicon atoms are bound to an aminopropyl group. The decrease in the concentration of the(More)
In this paper we review the main features and illustrate the use of <b><i>VLab</i></b>, a Science Gateway that provides Cyber-infrastructure (CI) for distributed first principles computations in materials science. The <b><i>VLab</i></b> CI includes Web Services running in different computers, controlled from a Web Portal running predefined, distributed, and(More)
We investigate the scale invariance of the average ratio between the masses of the largest and second largest clusters at percolation. We employ a finite size scaling method to estimate percolation thresholds based on the simulations of relatively small lattices, and report on estimates for p(c) in hypercubic lattices with d=2-7, in full agreement with the(More)
Extending a model due to Derrida, Gardner, and Zippelius, we have studied the recognition ability of an extreme and asymmetrically diluted version of the Hopfield model for associative memory by including the effect of a stimulus in the dynamics of the system. We obtain exact results for the dynamic evolution of the average network superposition. The(More)
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