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Full-Text Articles in Statistical, Nonlinear, and Soft Matter Physics
Kinetic Monte Carlo Investigations Involving Atomic Layer Deposition Of Metal-Oxide Thinfilms, David Tyler Magness
Kinetic Monte Carlo Investigations Involving Atomic Layer Deposition Of Metal-Oxide Thinfilms, David Tyler Magness
Graduate Theses/Dissertations
Atomic Layer Deposition is a method of manufacturing thin film materials. Metal-oxides such as zinc-oxide and aluminum-oxide are particularly interesting candidates for use in microelectronic devices such as tunnel junction barriers, transistors, Schottky diodes, and more. By adopting a 3D Kinetic Monte Carlo model capable of simulating ZnO deposition, the effect of parameters including deposition temperature, chamber pressure, and composition of the initial substrate at the beginning of deposition can be investigated. This code generates two random numbers: One is used to select a chemical reaction to occur from a list of all possible reactions and the second is used …
Questaal: A Package Of Electronic Structure Methods Based On The Linear Muffin-Tin Orbital Technique, Dimitar Pashov, Swagata Acharya, Walter R.L. Lambrecht, Jerome Jackson, Kirill Belashchenko, Athanasios Chantis, Francois Jamet, Mark Van Schilfgaarde
Questaal: A Package Of Electronic Structure Methods Based On The Linear Muffin-Tin Orbital Technique, Dimitar Pashov, Swagata Acharya, Walter R.L. Lambrecht, Jerome Jackson, Kirill Belashchenko, Athanasios Chantis, Francois Jamet, Mark Van Schilfgaarde
Kirill Belashchenko Publications
This paper summarises the theory and functionality behind Questaal, an open-source suite of codes for calculating the electronic structure and related properties of materials from first principles. The formalism of the linearised muffin-tin orbital (LMTO) method is revisited in detail and developed further by the introduction of short-ranged tight-binding basis functions for full-potential calculations. The LMTO method is presented in both Green's function and wave function formulations for bulk and layered systems. The suite's full-potential LMTO code uses a sophisticated basis and augmentation method that allows an efficient and precise solution to the band problem at different levels of theory, …
Coulombic And Non-Coulombic Effects Of Single And Overlapping Electric Double Layers With Surface Charge Regulation, Raviteja Vangara
Coulombic And Non-Coulombic Effects Of Single And Overlapping Electric Double Layers With Surface Charge Regulation, Raviteja Vangara
Chemical and Biological Engineering ETDs
The physical origin of charged interfaces involving electrolyte solutions is in the thermodynamic equilibrium between the surface reactive groups and certain dissolved ionic species in the bulk. This equilibrium is very strongly dependent on the precise local density of these species, also known as potential determining ions in the solution. The latter, however, is determined by the overall solution structure, which is dominated by the large number of solvent molecules relative to all solutes. Hence, the solvent contribution to the molecular structure is a crucial factor that determines the properties of electric double layers. Models that explicitly account for the …