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Showing 1 to 6 of 6 for “"defect energies"”.
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Energy density method and its applications to defect energies
We propose a method to study various defects using an energy density formulation in density functional theory. Unlike traditional total energy methods that find a single energy as the difference between two calculations, this approach can provide the formation energies for more than one point …
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Defect energies, band alignments, and charge carrier recombination in polycrystalline Cu(In,Ga)(Se,S)2 alloys
This work investigates the defect energies, band alignments, and charge carrier recombination in polycrystalline Cu(In1-xGax)(Se1-ySy)2 chalcopyrite thin films and the interrelationship with the alloy composition. Photoluminescence spectroscopy of investigated Cu-poor Cu(In,Ga)(Se,S)2 layers …
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Defect Structures in Ordered Intermetallics; Grain Boundaries and Surfaces in FeAl, NiAl, CoAl and TiAl
… by undertaking a systematic study of the energies and structures of specific grain boundaries in some of these compounds. The relaxed atomistic grain boundary structures in B2 aluminides, FeAl, NiAl and CoAl and <I>L</I>1₀ γ-TiAl were investigated using molecular statics and embedded atom …
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Multi-pulse nonlinear optical spectroscopy and light-matter interactions in layered materials.
… in the visible regime. However, the presence of defect states within the crystal structure can affect these properties, resulting in changes to their emission and the emergence of nonlinear optical phenomena. Here, we have investigated the effects of the presence of defect states on the nonlinear …
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A new age of fuel performance code criteria studied through advanced atomistic simulation techniques
… damage displacement results in a multitude of defects that influence the fuel performance. Nuclear reactions are coupled, in that changing one variable will alter others through feedback. In the field of fuel performance modeling, these difficulties are addressed through the use of empirical …