Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 3 of 3 for “"LS-DFT"”.
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Large-scale density functional theory study of van-der-Waals heterostructures
Research on two-dimensional (2D) materials currently occupies a sizeable fraction of the materials science community, which has led to the development of a comprehensive body of knowledge on such layered structures. However, the goal of this thesis is to deepen the understanding of the …
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Electronic Structure Modelling of Singlet Fission in Organic Photovoltaics
… process found in organic materials that could help to enhance the efficiency of future photovoltaic devices, by overcoming the Shockley-Queisser limit. In spite of considerable experimental and theoretical attention, different aspects of the process are still not fully understood. …
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Linear-Scaling Density Functional Theory and Theoretical Electron Energy Loss Spectroscopy Investigations of Surfaces and Defects in Nanomaterials
… needed. This method is tested against both other DFT codes and experiment. Once the ability of onetep to predict EEL spectra has been established the code is used to predict the spectra associated with oxygen vacancy defects in the anatase (101) surface. These spectra are found to agree with the …