Papers by Author: Lucy V.C. Assali

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Authors: W.V.M. Machado, João F. Justo, Lucy V.C. Assali
Abstract: The electronic and structural properties of isolated 3d-transition metal impurities in 3C, 4H, and 2H silicon carbide have been investigated bytotal energy ab initio methods. The stability, spin states and transition energies of substitutional (Si sub-lattice) Cr, Mn, and Fe impurities in several charge states were computed. Our results are discussed in the context of available experimental data.
Authors: Lucy V.C. Assali, J.R. Leite
Authors: J.R. Leite, Lucy V.C. Assali, Antonio T. Lino
Authors: W.M. Orellana, Lucy V.C. Assali
Authors: F.X. Gan, Lucy V.C. Assali, Lionel C. Kimerling
Authors: Lucy V.C. Assali, W.V.M. Machado, João F. Justo
Abstract: We carried out a theoretical investigation on the properties of manganese impurity centers in cubic boron and gallium nitrides. The calculations were performed using the all electron spin-polarized full-potential linearized augmented plane wave methodology. Our results indicate that manganese in boron nitride, in a neutral charge state, is energetically more favorable in a divacancy site as compared to a substitutional cation site. We present the results on stability, spin states, impurity magnetic moment, hyperfine parameters, and formation and transition energies of manganese at the divacancy site in several charge states.
Authors: Lucy V.C. Assali, R. Larico, W.V.M. Machado, João F. Justo
Abstract: The electronic and structural properties of nickel-vacancy complexes in diamond were investigated by a total energy ab initio methodology. These results are discussed in the context of the electrically active centers, commonly found in synthetic diamond.
Authors: João F. Justo, Cesar R.S. da Silva, I. Pereyra, Lucy V.C. Assali
Abstract: There is growing interest in understanding the properties of SiC-SiO2 interfaces, which can be formed by oxidation of silicon carbide surfaces. Here, we used variable cell shape ab initio molecular dynamics to investigate the structural and electronic properties of crystalline phases of silicon oxycarbide which could appear within such interfaces. We find that carbonoxygen single bonds may remain stable inside a silicon oxide matrix. For the Si2CO6 compound, there are at least two crystalline phases, both having large bulk modulii and wide bandgaps.
Authors: S. Zhao, Lucy V.C. Assali, Lionel C. Kimerling
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