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 7 of 7 for “"Quantum Espresso"”.
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Graphene and graphane functionalization using hydrogen and nitrogen electronic optical and vibrational signatures
… Calculations performed using DFT and Quantum Espresso.
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Modelling of Berry phase and Fermi-level topologies for emergent quantum phenomena prediction in selected solid state systems
… against perturbations and offer routes to novel quantum functions. This thesis investigates three representative compounds - SrSi2, CoSi, and NbP - to reveal how external stimuli, namely tensile strain and electric fields, tune their electronic bands and topological traits. By combining …
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Computational modelling of the electronic and structural properties of chalcopyrite-type semiconductors and platinum group metal chalcogenides
… functionals within DFT as implemented in the Quantum Espresso (QE) computer simulation package. The results from these two functionals predicted band gaps which were greatly underestimated and thus predicted metallic behaviour for some of the materials. These materials are termed as strongly …
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Thermal transport in low dimensional semiconductor nanostructures
… were calculated using DFPT as implemented in Quantum Espresso. In order to fundamentally understand the effect of atomic arrangements, we calculated the phonon conductance in a ballistic approach using a Green's function method. All ZnO nanostructures studied exhibit semiconducting behavior, …
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DFT calculations for cadmium telluride (CdTe)
… methods are used to study these effects, with Quantum ESPRESSO and VASP being used for many years now. QuantumATK, built in 2008 by the company Atomistix and acquired by Synopsys in 2017, is a simulation tool that uses Density Functional Theory (DFT) for atomistic-scale modelling of …
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Studio multiscala degli stati elettronici e di spin indotti da difetti di punto in semiconduttori a banda larga e prospettive per le tecnologie quantistiche
… la fase di calibrazione utilizzando il codice Quantum Espresso. Il Carburo di Silicio e il Nitruro di Gallio sono i semiconduttori a larga banda che studiamo rispettivamente dal punto di vista delle Tecnologie Quantistiche e della nanoelettronica. Per quanto riguarda la nanoelettronica, …
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Exploiting polar interfaces for photocatalytic water splitting: application to the anatase-cuprous oxide heterojunction
The conversion of solar energy to produce hydrogen by means of water splitting mechanism is a potentially transformative approach to achieving a clean and renewable energy society. Photo-produced hydrogen is a valuable fuel and energy carrier, which is easier to store than electricity or heat, and …