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 24 for “"Electronic density"”.
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Experimental observations on some reduced-oxygen Chevrel-phase compounds
… The Pauli susceptibility is proportional to the electronic density of states, and the changes in the density of states are used to explain the increase in the superconducting transition temperature of gettered SnMo6Sg and PbMo6S8. Evidence for a structural phase transition is seen in the …
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Electronic and lattice vibrational properties of thorium hydrides
… range from 1.4 to 20 K. Values of the electronic heat capacity coefficient, y, and the Debye temperature, eD' have been determined. No isotope effect upon the substitution of deuterium for hydrogen was found within experimental uncertainty in either y or eD. The specific heats of Th4H15 …
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Calculation of nondifferential properties for atomic ground states /
… properties are the distribution moments and the electronic density at the nucleus (the 6 operator). For this purpose, new simple trial functions are developed and optimized. First, using Hydrogen as a test case, we demonstrate the accuracy of our algorithm and its sensitivity to error in the …
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Optically-Assisted Scanning Tunneling Microscopy
… absorption by detecting modulations in the local electronic density of states with near atomic resolution. This new technique is used to probe the optical absorption of single-walled carbon nanotubes on silicon surfaces, providing data that illustrates unambiguous detection of single molecule …
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STM studies of the nanoscale electronic landscape of the cuprates
… particular, STM has revealed spatial patterns in electronic density due to phenomena such as checkerboard order and quasiparticle interference. This thesis presents two studies of these patterns and their implications. In the first, I present a doping and temperature dependent study of …
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Scanning Tunneling Microscopy and Spectroscopy Measurements of Superconductor/Ferromagnet Hybrids
… this thesis work is the study of the nanoscale electronic properties of magnetically coupled superconductor/ferromagnet hybrid structures using low-temperature scanning tunneling microscopy and spectroscopy (LT-STM/STS) under ultra-high vacuum conditions. There are a number of novel effects that …
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Electronic properties of metal-organic and organic-organic interfaces studied by photoemission and photoabsorption spectroscopy
… parts. In the first one we have studied the electronic structure of clean CuPc thin film. The next two parts are devoted to organic-organic and metal–organic interface formation, where one of the interface components is CuPc thin film. The main results of this thesis are: - The electronic …
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Assessing Structure–Property Relationships of Crystal Materials using Deep Learning
… between the physically intuitive partial electronic density of state (PDOS) and the formation energies of crystals. Importantly, advanced machine learning analysis methods (i.e., salience mapping analysis) are utilized to shed light on underlying physical factors governing the energy …
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Enzyme-Catalyzed Phosphoryl Transfer Reactions: Energetics of Transition States and Vanadate Analogues in Aqueous Solution
… is recognized as an effective structural and electronic analogue of phosphate. Solvation effects are significant contributors to the reaction free energies and activation barriers of organic phosphate hydrolysis reactions. The methanolysis of dimethyl phosphate (DMP) and dimethyl vanadate …
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Selected Topics on Molecular Electronics, Magnetism and Surface Science
… tool underlying most of the calculations is Density Functional Theory, which describes the system in terms of the electronic density and maps the interacting system onto an equivalent non-interacting set of particles in an effective potential. These simplifications allow us to perform …
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Subsurface Charge Accumulation imaging of the quantum Hall liquid
… Imaging, that enables the direct imaging of electronic systems buried inside semiconductor materials. Using SCA Imaging, we image and measure properties of a two-dimensional electron system (2DES) in a GaAs/AlGaAs heterostructure, in the regime of the integer quantum Hall effect. We observe …
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Metallic Ground State of Functionalized Carbon Nanotubes
… laws in some physical properties such as the electronic density of states (DOS). Angle-integrated photoemission spectroscopy provides direct access to the DOS and as such directly addresses the power law renormalization of a TLL. It is first shown, that the bundles of single-wall carbon …
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Optimization of Materials for Magnetic Refrigeration and Thermomagnetic Power Generation
… without magnetic interactions in models based on density function theory (DFT). The addition of a phenomenological parameter, calculated from the electronic density of states available from the Materials Project, can enhance the prediction of magnetic eld-induced entropy change, Sm, with nearly …
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Silicon-Based Molecular Nanotechnology: Fabrication and Characterization With the Scanning Tunneling Microscope
… been isolated. The mechanical, chemical, and electronic properties of these individual adsorbed species are then immediately detected with the STM. For CuPc, the spatial extent of charge transfer from the substrate to the adsorbate is measured as a function of binding orientation. When the …
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Catalytic Conversion of Carbon-Containing Compounds into Valuable Chemicals and Fuels
… and time scales. First, we investigated how electronic structure affects the properties and reactivity of these catalyst systems; by computing the partial electronic density of states, electronic localization function, and excess spin density, we showed how redox supports, such as ceria, …
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Study of Thermoelectric and Lattice Dynamics Properties of 2D Layered MX (M = Sn, Pb; X = S, Se, Te) and ZrS2 Compounds using First-principles Approach
… and ZrS2 compounds based on the first-principles density functional theory. The dimensionality reduction (e.g., using 2D structure) of bulk materials is found to have enhanced thermoelectric efficiency. This enhancement is attributed to the increase of the Seebeck coefficient as a result of higher …
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Determination of Noncovalent Intermolecular Interaction Energy from Electron Densities
… between two molecules A and B, in term of the electronic densities, have been programmed: (see formula in document). Z is atomic charge, ρ<sup>0</sup> is the electron density of the isolated molecule and Δρ<sup>ind</sup> is the electron density change of the molecule caused by polarization. …
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Variable Temperature Scanning Tunneling Microscopy Study of a High Temperature Superconductor Bi2Sr2CaCu2O8+d
… tunneling microscope (STM) to investigate the electronic states of a slightly underdoped high-TC superconductor Bi2Sr2CaCu2O8+d as a function of temperature. We have demonstrated for the first time that atomicallyresolved spectroscopic studies at elevated temperatures are possible. We have used …
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Understanding and extending the role of first-principles quantum Monte Carlo
… between experiment and theory, first-principles electronic structure calculations provide a powerful tool for accelerating discovery in condensed matter physics. Computation provides a fast, cost-effective supplement to experiment, while simultaneously offering a greater level of flexibility than …
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Resonance Raman spectroscopy of single-walled carbon nanotubes
… carbon nanotubes. The differences in the electronic density of states of metallic nanotubes relative to semiconducting nanotubes leads to differing resonance behaviors, thus resulting in differing lineshapes in the tangential G-band region of the Raman spectrum. A diameter selective …
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