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 20 of 157 for “"tight-binding"”.
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Molecular dynamics simulation of silicon using empirical tight-binding method
Thesis (M.S.)--Massachusetts Institute of Technology, Dept. of Nuclear Engineering, 1992.
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Application of tight-binding method in atomistic simulation of covalent materials
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Nuclear Engineering, 1994.
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A tight-binding analysis of the electronic properties of III-nitride semiconductors
… parts, both of which are underpinned by the tight-binding model. The first part covers our implementation of the tight-binding model in conjunction with the Berry phase theory of electronic polarisation to probe the atomistic origins of spontaneous polarisation and piezoelectricity as well as …
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Electronic excitations in branched conjugated oligomers: A quasiparticle view and tight-binding models
… conjugated oligomers. The methodology of tight-binding (lattice) model, originally developed in condensed matter theory, has been extended to the building block structure of conjugated molecules for explicit description of the electronic excitations.</p> <p>Within the ES approach, the …
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Electronic structure and phase equilibria in ternary substitutional alloys : a tight-binding approach
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Materials Science and Engineering, 1995.
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Accurately computing excited states and lattice dependent tight-binding models from first principles simulations
Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2022-04-06 without embargo terms
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Electronic band structure of III-V quantum dots using tight-binding and the k.p approximation
… approximation and O(N) moments based tight-binding model for electronic band structure calculations are implemented for several cases relating to quantum dot nanostructures where various mechanical models are investigated. First, a comparison is made between the two for an equivalent …
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Tight-binding simulations of random alloy and strong spin-orbit effects in InAs/GaBiAs quantum dot molecules
… states over \ce{GaAs}. Using an atomistic tight-binding model, we compute the properties of \ce{GaBi_xAs_{1-x}} and the modification of hole states that arise when the alloy is used in the barrier of an \ce{InAs} QDM. We show that an atomistic treatment is necessary to correctly capture …
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A calculation of the energy bands of the graphite crystal by means of the tight-binding method
Thesis: Ph. D., Massachusetts Institute of Technology. Dept. of Physics, 1956
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Development of large scale tight-binding methods, and application to electron transfer in symmetric dielectric barrier discharges (DBDS)
… levels of electronic structure theory. In tight-binding and density functional theory, the most expensive part of the computation is obtaining the density matrix, which traditionally scales cubically with the number of atoms. Tight-binding is a semi-empirical electronic structure method …
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Application of the tight-binding electronic structure method to study defect formation and optical absorption in covalently bonded materials
Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2016-03-02 without embargo terms
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Many-Body Effects on the X-Ray Spectra of Metals
… using a one-dimensional nearest-neighbor tight-binding model of a metal.
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Ferromagnetism and transport in diluted magnetic semiconductors
… using the sp<sup>3</sup> tight-binding Hamiltonian. Finally, employing the sp<sup>3</sup> tight-binding Hamiltonian and the DMFA, ferromagnetism in a wide band gap Ga<sub>1-x</sub>Mn<sub>x</sub>N is studied.
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Connectivity-dependent Wigner delay times in molecular-scale nanostructures
… I consider the scattering problem in a tight-binding lattice, as a simple way to understand the relation between M-functions and Greens functions and to investigate the connectivity dependence of Wigner delay times. To analyse delay times in bipartite lattices, tight binding calculations …
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Electronic properties of bilayer graphene in a steady magnetic field
… in a steady, parallel magnetic field. Using the tight–binding model, and taking into account relevant tight–binding parameters, we find a new contribution to the electronic Hamiltonian describing the orbital effect of the magnetic field. We consider the effect of the magnetic field on the …
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Theoretical study of hydrogen in [alpha]-YH[subscript x] and on Si(111) surface
… technique. With this in mind, an empirical tight binding model is constructed for the simpler Si:H system and applied in a molecular dynamics simulation to study the hydrogen vibration on Si(111) surface. Our empirical tight binding model is able to provide an efficient and yet accurate …
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Nanopartículas magnéticas adsorvidas em superfícies metálicas
… density functional theory (DFT), as well as by tight binding models. We study different Fe-based structures adsorbed on the Cu(001) surface. The systems studied here include Fe adatoms, dimers and wires and we also study the adsorption of Fe adatoms on Cu(001) surfaces that already contain some …
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Simulation of graphene electronic devices
… third nearest-neighbour interactions within a tight binding model. A comparison of the current-voltage characteristics of MOS structures formed on graphene nanoribbons and carbon nanotubes suggests that the nanoribbon devices may be better for switching applications. Conductivities of graphene …
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Aspects of symplectic dynamics and topology: gauge anomalies, chiral kinetic theory and transfer matrices
… transfer matrix formalism for noninteracting tight-binding models. The formalism is used to study the bulk and edge spectra, both of which are encoded in the spectrum of the transfer matrices, for some of the common tight-binding models for noninteracting electronic topological phases of …
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