Structural and electronic properties of zinc oxide nanostructures via density functional theory

Structural and electronic properties of zinc oxide nanostructures via density functional theory

By using ab initio density functional theory we studied the structural and electronic properties of zinc oxide, monolayer, double layer graphenlike and nanoribbons with armchair and zigzag edges. In case the double layer, the effects of inter-layer coupling on the electronic structures, were observed. These results showed that the energy gap in the monolayer was closed by inter-layer coupling. It was found that the ZnO double layer has a metallic behavior. Our results showed zigzag ZnO ...

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Applications of the Density Functional Theory (DFT)

Applications of the Density Functional Theory (DFT)

This article introduces density functional theory, starting from the ground-state theory and assuming a background in quantum mechanics and statistical mechanics. We review the foundations of density functional theory (DFT) by illustrating some of its key reformulations. The basics of DFT for thermal ensembles are explained, as are tools useful for analysis and development of approximations. ...

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پایان نامه با موضوع : Density based Kinetic Monte Carlo Methods

پایان نامه با موضوع : Density based Kinetic Monte Carlo Methods

پایان نامه با موضوع : Density based Kinetic Monte Carlo Methods نویسنده : - زبان : انگلیسی - سال 2005 تعداد صفحات : 110 حجم فایل:5.68 مگابایت فصول:IntroductionMethods for crystal growth simulationsAn adatom density approach to nucleation and diffusionAn adatom density approach to nucleation and diffusionDensity Based KMC methods (AP-KMC): Fundamentals and DefinitionsStatistical Tests for the Submonolayer growth ...

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