Browsing Department of Physics and Astronomy (UMKC) by Thesis Advisor "Rulis, Paul Michael, 1976-"
Now showing items 1-17 of 17
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A study of carbon and iron charged point defects in gallium nitride: electronic structure implications for high-power photoconductive solid state switch applications
(2021)There is growing demand for high-performance electronics in high volt- age, high current, and high frequency efficiency requirements that current materials (e.g., Si) are not fulfilling. Within the last few years, the ... -
Comparative Investigation of LIBS Spectra and Crater Morphology During Laser Ablation of Eutectic BiSn Alloys
(2022)Laser-based methods such as pulsed laser deposition (PLD) that are used for fabricating structural and functional materials are ripe for dramatic improvement. However, because laser–material interactions are dependent on ... -
Determining Elemental Concentrations of Nickel-Doped Iron Samples through the Method of Laser Induced Breakdown Spectroscopy
(University of Missouri--Kansas City, 2017)Accurate information about the composition and concentration of the elements comprising a material is oftentimes of the utmost importance. Laser induced breakdown spectroscopy (LIBS) is a method for determining ... -
Efficient Automated Generation of Local Descriptors for Use in ab initio Electronic Structure Simulations
(2023)First-principles electronic structure calculations based on density functional theory (DFT) are well-known to have a high computational cost that scales algorithmically as O(N³), where N is the number of electrons. Reducing ... -
Electronic Structure in the Organic-based Magnet [Feᴵᴵ(TCNE)(NCMe)₂][FeᴵᴵᴵCl₄] using the Orthogonalized Linear Combination of Atomic Orbitals Method with Hubbard U
(University of Missouri--Kansas City, 2017)The Hubbard U parameter is applied to the organic-based magnet [Feᴵᴵ(TCNE)(NCMe)₂][FeᴵᴵᴵCl₄] using the Orthogonalized Linear Combination of Atomic Orbitals (OCLAO) methods. The Local Spin Density Approximation (LSDA) ... -
Electronic Structure of Three Center Two Electron Bonds in Boron Rich Materials: A Study of Molecules, Crystals, and Amorphous Solids using the ab initio Orthogonalized Linear Combination of Atomic Orbitals Method
(2020)It has been shown that isomers of carborane, α and β rhombohedral boron, α and β tetragonal boron, γ boron, and boron carbide tend to form icosahedral structures. If the icosahedra were formed with pure boron, it has been ... -
Enabling Electronic Structure Calculations of High Z Element Containing Materials Using Dirac Relativistic DFT Methods
(2020)Novel properties may be induced in a host material by doping it with high Z elements to alter its underlying electronic states. Presently, no method exists that can accurately capture both large system sizes and the intricate ... -
Exploration of the Application of Machine Learning to the Improvement of Interatomic Potentials
(2022)Current methods for atomistic simulations of material systems suffer from limitations which restrict the ability of the simulations to correctly characterize certain material behavior and physical phenomena. Small scale ... -
Far-UV to Mid-IR Spectral Energy Distributions of Nearby Merging Galaxies
(2022)Simulations of gas-rich, major galaxy mergers predict elevated amounts of star formation (SF) and nuclear black hole growth (active galactic nuclei, or AGN). This model is supported by observations that find enhanced SF ... -
Ferroelectric System Dynamics and the Properties of Ferroelectric / Two-Dimensional Electron Gas Heterostructures: a Ginzburg–Landau Study
(University of Missouri -- Kansas City, 2017)Understanding the electronic response of materials to applied electric fields is an outstanding goal in solid-state theory. One aspect of this goal is to accurately predict the electric polarization of certain materials ... -
First-Principles Calculation of Laser Crystal Multiplet Levels via Hybridized Density Functional Theory and Configuration Interaction within the OLCAO Method
(University of Missouri--Kansas City, 2017)Computation of highly-localized multiplet energy levels of transition metal dopants is essential to the design of materials such as laser host crystals. A purely first-principles density functional theory-configuration ... -
Introduction of a Fully Relativistic Capable Basis Set in the ab initio Orthogonalized Linear Combination of Atomic Orbitals Method
(2014-09-30)Large simulation cell sizes, relativistic effects, and the need to correctly model excited state properties are major impediments to the accurate prediction of the optical properties of candidate materials for solid-state ... -
Laser-Induced Breakdown Spectroscopy of Micron Sized Particles with the Consideration of Industrial Applications
(University of Missouri -- Kansas City, 2019)Laser-induced breakdown spectroscopy (LIBS) is a technology for performing spectral analysis of materials with little sample preparation, rapid measurement times, and minimal damage to the sample. Micro-LIBS is a form ... -
MAX-phase Partial Optical Properties
(2022)The optical and electrical properties of MAX-phase materials have been thoroughly studied in the past. We present here a new technique to determine and study the partial contributions to the optical properties. Following ... -
Model Creation and Electronic Structure Calculation of Amorphous Hydrogenated Boron Carbide
(2015)Boron-rich solids are of great interest for many applications, particularly, amorphous hydrogenated boron carbide (a-BC:H) thin films are a leading candidate for numerous applications such as: heterostructure materials, ... -
Sequential Sampling Designs for Estimating Software Reliability
(2020)For any non-trivial system, it is impossible to reach the exact reliability of software due to the complexity, cost, and time required to complete the testing. Instead, a sample of test cases can be used to estimate the ... -
The Role of Surfaces and Structural Disorder on the Core Level Chemical Shift in Perovskite Solar Cells
(2021)The local electronic environment of atoms near interfaces in thin-film solar cells plays a crucial role in the overall performance. Core electron chemical shifts are sensitive indicators of variation in the local environment ...