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 16 of 16 for “"First-principles calculation"”.
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ATOMISTIC SIMULATION AND FIRST PRINCIPLES CALCULATION OF INTERFACIAL ENERGETICS OF GALVANIZED ADVANCED HIGH STRENGTH STEELS
… galvanizing coating interface is restricted to calculations at the electronic scale. Mesoscale method such as phase field modeling was also restricted due to the lack of physical properties of surface and interfaces in galvanizing. In this work, based on the reported Fe-Mn-Si-C Modified Embedded …
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Investigation of thermoelectric properties of orthorhombic and rock salt SnS and SnSe from first-principles calculation
Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2023-04-12 without embargo terms
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Towards a spacetime description of hard parton evolution in the quark gluon plasma
… effects on the rate of energy loss so a first principles calculation is needed for the early time behaviour of virtual particles soon after production. We use the Schwinger Keldysh formalism to calculate a perturbative expression for the Energy Momentum Tensor of hard partons created …
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Designing new electrode materials for energy devices by integrating ab initio computations with experiments
… layered electrode material, Lio.gNi045Ti5502. First principles calculations combined with experiments show that the degree of cation disordering in the material arising from both synthesis conditions and the electrochemical reaction is critical in performance of this material as the electrode. …
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pQCD energy loss and thermal field theory in small systems
… are ill-adapted to small systems. This thesis first presents a numerical analysis of an analytical small system extension of a standard energy loss formula, and finds that major inconsistencies in the description of small system energy loss persist, motivating a need for a first principles …
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X-ray studies of metal thin film growth on semiconductors
… unusual growth behavior. A wetting layer forms first to cover the entire surface. Then islands of a fairly uniform height of about five monolayers form on top of the wetting layer and grow to fill the surface. The growth then switches to a layer-by-layer mode upon further deposition. This …
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Theoretical exploration of efficiency droop mechanisms in III-nitride visible light-emitting diodes
Submission published under a 24 month embargo labeled 'Closed Access', the embargo will last until 2024-05-01
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Toward a User's Toolkit for Modeling Scintillator Nonproportionality and Light Yield
… of electron-phonon interaction theory and first-principles calculation of trap structures checked by experiment. Determination of coefficients and rate "constants" as functions of electron temperature Te for diffusion, D(Te(t)); capture on multiple (i) radiative and nonradiative centers, …
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Ab initio study of electron transport in lead telluride
… based on either band structure simulated using first-principles in combination with constant relaxation time approximation or empirical models, both requiring adjustable parameters obtained by fitting experimental data. This thesis aims to compute thermoelectric properties of PbTe all from …
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High Deviatoric Strain Engineering/
… information obtained from unit-cell level first-principles calculation of homogeneously strained crystals. For ISE, we study the deviatoric strain induced phase transformation and internal structure evolution in soft matter systems. Using largescale molecular dynamics simulation, we …
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Mechanical, electronic and optical properties of multi-ternary semiconductor alloys
… alloys using analytical methods and first-principles calculations. For the calculations of mechanical properties, existing models on the average shear modulus of III-V & II-VI binary semiconductors are revised. New expressions are developed for the average Young's modulus as well as …
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Understanding and designing high power and high energy density cathode materials for lithium ion batteries by experiments and first principles computations
… with the migration of Ni into the Li layer. First principles calculation also shows a very low barrier for the migration of a divalent Ni from the transition metal layer to the tetrahedral sites of the lithium layer in the partially delithiated Li2/3Ni2/3Sbl/3O2. The divalent Ni becomes …
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Structure Design and Luminescence Control of Eu⁺²-doped Orthorhombic Phosphors for Solid-State Lighting Applications
… refinements and density functional theory (DFT) calculations reveal that the Eu2+ ions preferentially occupy the Sr/Ba sites, rather than the K sites, of the host structure. (2) A new solid-solution phosphor with a formula of K2(SrxBa2-x)(PO4)2: Eu2+ (x = 0-2) was synthesized. The optimized …
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Angle-resolved photoemission and first-principles studies of topological thin films
… photoemission spectroscopy (ARPES) and first principles calculation is used to examine the electronic properties of topological thin films and 2D electronic systems with large spin-orbit splitting. The topological thin films are prepared in situ by molecular beam epitaxy (MBE) method and …
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Non-adiabatic electron-ion dynamics in semiconductors under ionizing particle irradiation
… is unknown. To address these challenges, we first use the first-principles method, which goes beyond the commonly used analytic models, to study the electronic stopping of proton in ideal bulk materials and their results set the bases for following studies. Since point defects and interfaces …
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Exotic charm resonances and coupled-channel scattering from lattice QCD
… QCD observables can be obtained from lattice QCD calculations. In particular, we will introduce the Lüscher formalism, which provides a relationship between infinite-volume scattering amplitudes and finite-volume spectra computed from lattice QCD. After this, we present our methodology and …