712 resultados para Li_8SiN_4-Li_3N-BN
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在4.5~5.0GPa,1500~1800℃范围内,在Li基复合氮硼化物的催化体系中添加Li8SiN4后,得到了具有光泽的棕色透明的cBN单晶。研究了cBN晶体的形貌,结果表明,添加Li8SiN4后得到的等积形cBN晶体的百分比明显增多,除部分截角四面体外,多为截角八面体晶体,且棱角尖锐,晶面致密光滑
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We study second-harmonic generation in h-BN and MoS$_2$ monolayers using a novel \emph{ab initio} approach based on Many-body theory. We show that electron-hole interaction doubles the signal intensity at the excitonic resonances with respect to the contribution from independent electronic transitions. This implies that electron-hole interaction is essential to describe second-harmonic generation in those materials. We argue that this finding is general for nonlinear optical properties in nanostructures and that the present methodology is the key to disclose these effects.
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Thèse numérisée par la Division de la gestion de documents et des archives de l'Université de Montréal
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Group exhibition curated by Plastique Fantastique
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Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
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Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
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The development of computers and algorithms capable of making increasingly accurate and rapid calculations as well as the theoretic foundation provided by quantum mechanics has turned computer simulation into a valuable research tool. The importance of such a tool is due to its success in describing the physical and chemical properties of materials. One way of modifying the electronic properties of a given material is by applying an electric field. These effects are interesting in nanocones because their stability and geometric structure make them promising candidates for electron emission devices. In our study we calculated the first principles based on the density functional theory as implemented in the SIESTA code. We investigated aluminum nitride (AlN), boron nitride (BN) and carbon (C), subjected to external parallel electric field, perpendicular to their main axis. We discuss stability in terms of formation energy, using the chemical potential approach. We also analyze the electronic properties of these nanocones and show that in some cases the perpendicular electric field provokes a greater gap reduction when compared to the parallel field
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Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
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Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
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Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)