Physical Sciences and Mathematics Commons^™

Discovering And Understanding High Performance Materials Using Density Functional Theory: Quantum Mechanical Simulations And The Consequences Of Symmetry, Olivia M. Pavlic

Graduate Theses, Dissertations, and Problem Reports

There are two primary ways that atomic level modeling data is used: materials prediction and understanding materials properties. This dissertation work encom- passes two studies, each of which explore one application. Both studies rely on the highly successful density functional theory (DFT) formalism but differ in that two different implementations of DFT are used on two different high performance materials. The first study on bulk magnesium (Mg) metal alloys explores materials prediction and relies on VASP, a commercially maintained plane-wave DFT code which has been used extensively to successfully study a wide range of materials. [1] The approach used in …

Investigating The Structural Properties Of Licoo2 Through Annealing In A Reducing Atmosphere And Characterization Using Raman Spectroscopy And X-Ray Diffraction, Mathew A. Boeser

MSU Graduate Theses

The electrochemical performance of lithium cobalt oxide (LiCoO₂) cathode materials in lithium-ion batteries is strongly influenced by their structural and chemical characteristics. Annealing in a reducing atmosphere is able to modify the crystal structure of LiCoO₂ by inducing oxygen vacancies, ideally enhancing its electrochemical performance. This master's thesis presents an investigation into the effects of low to mid-range annealing temperatures in a reducing atmosphere on bulk LiCoO₂ powder, utilizing Raman spectroscopy and X-ray Diffraction (XRD).

Diffuse Scattering And 3d-∆Pdf Analyses: Order-Disorder Phase Transitions In (Sr1−Xcax)3rh4sn13 And Nano2, Puspa Upreti

Graduate Research Theses & Dissertations

Classification of structural phase transitions as being of the displacive or order-disorder types is usually done based on spectroscopic measurements performed above the transition. Transitions of the displacive type typically occur when soft phonon modes condense upon approaching the phase transition, whereas those of the order-disorder type are characterized by structures in which the atoms are located randomly above the phase transition at T* at the minima of a multiwell potential. In the ordered state, i.e., when T

We have performed single crystal x-ray scattering experiments and three-dimensional pair distribution functions (3D-∆PDF) analyses to understand the nature of phase transitions …

Investigations Into The Electronic And Magnetic Properties Of (Crps4)N Layers, Alexandria R. Alcantara

UNF Graduate Theses and Dissertations

2D magnetic semiconductors have become of interest due to their magneto-optical effects in lower dimensionality. More specifically, CrPS4 has gained renewed attention due to its A-type AFM order and air stability prompting analysis and stability studies in its layered forms for use in scalable technology such as spintronic and optoelectronic devices. In this study, we benchmark our approach using the SCAN meta-GGA functional used without U-parameterization on bulk CrPS4 to demonstrate the accuracy of our methodology to use as tools to go beyond current CrPS4 theoretical studies. We examine the 2D electronic nature and optical spectrum for use in experimental …

Using Superatomic Clusters And Charge Transfer Ligands To Control Electronic Characteristics Of Phosphorene Nanoribbons And Phosphorene Monolayer, Ryan Lambert

Theses and Dissertations

Phosphorene is a two-dimensional electron poor p-type semiconductor with high carrier mobility and great promise for applications in electronics and optoelectronics. As the main theme in this dissertation, the following work represents different investigations of various electronic properties associated with phosphorene. Most notable are the findings on charge transfer doping with metal-chalcogenide superatoms which displays novel control of the two most important properties of a semiconductor – the band gap energy and the nature of carriers. By tuning the width of the gap and p-/n-type character of conduction, we gain control over a material’s capacity to play a certain role …

Surface Reconstruction In Iron Garnets, Sushree Dash

Dissertations, Master's Theses and Master's Reports

This dissertation presents the results of a study investigating the physical mechanisms underlying an unexpectedly large increase in magneto-optic efficiency observed in iron garnet. Such materials are technologically important for telecommunications due to their nonreciprocal optical action. In the past, our group had found evidence of an enhanced Faraday rotation in bismuth-substituted iron garnet films less than 50 nm thick. Subsequent investigation revealed that this enhancement could be traced to surface effects. This is significant because understanding these phenomena could be used to formulate engineering solutions for device miniaturization. In this dissertation, we present the result of a research project …

Growth And Characterization Of Sm3hfbi5, Patrick Lambdin

MSU Graduate Theses

First found experimentally in 2015, topological Weyl materials are desirable compounds that have garnered much interest due to their ability to conduct electricity via their surface states even though the bulk material is a semimetal. Such a candidate, Sm3HfBi5, was discovered with a flux crystal growth method, following an extensive amount of reaction syntheses. This thesis reports on the discovery, growth, structural characterization via x-ray diffraction, and magnetization measurements on Sm3HfBi5.

Emission Spectroscopy Of Ingaas Quantum Dots Via High-Resolution Fabry-Perot Interferometer, Raju Bhai Kc

Graduate Theses, Dissertations, and Problem Reports

Single photons emitted from self-assembled quantum dots have been widely studied to use as a promising qubit for quantum information processing. Therefore, it is critical to fully understand the emission spectra from the quantum dot's excitation if we want to use a single photon as a quantum bit. It is almost impossible to produce rotationally symmetric quantum dots due to various growth conditions and restrictions. So the real quantum dots do not have a perfectly symmetric structure. A broken rotational symmetry causes an asymmetric exchange interaction between electron and hole, leading to a fine structure splitting between two excited states. …

Structural And Magneto Conductivity Studies Of Nio/Smba2cu3o7-Δ Superconducting Composite, Hadi Basma, Sajida Rmeid, Ramadan Awad, Mohammed Said

BAU Journal - Science and Technology

In this work, we investigate the effect of NiO nanoparticles' addition on the structure, superconductivity, and magneto conductivity for the SmBa₂Cu₃O_7-δ phase. Composite nano/superconductor of (NiO)_x/SmBa₂Cu₃O_7-δ (0.00≤x≤0.12 wt.%) were prepared by conventional solid-state reaction technique and characterized by X-ray powder diffraction (XRD) and scanning electron microscopy (SEM). The orthorhombic structure was maintained whereas the lattice parameters showed unsystematic variations with the NiO nanoparticles addition. The superconducting transition temperature T_c, determined from electrical resistivity measurements, showed an enhancement with x up to 0.04wt.% followed by a reduction …

Perspectives On Determinism In Quantum Mechanics: Born, Bohm, And The “Quantal Newtonian” Laws, Viraht Sahni

Publications and Research

Quantum mechanics has a deterministic Schrödinger equation for the wave function. The Göttingen–Copenhagen statistical interpretation is based on the Born Rule that interprets the wave function as a “probability amplitude.” A precept of this interpretation is the lack of determinism in quantum mechanics. The Bohm interpretation is that the wave function is a source of a field experienced by the electrons, thereby attributing determinism to quantum theory. In this paper, we present a new perspective on such determinism. The ideas are based on the equations of motion or “Quantal Newtonian” Laws obeyed by each electron. These Laws, derived from …

Highly Efficient Photocatalysts For Methylene Blue Degradation Based On A Platform Of Deposited Go-Zno Nanoparticles On Polyurethane Foam, Mohamed Morsy

Nanotechnology Research Centre

No abstract provided.

Pyseg: A Python Package For 2d Material Flake Localization, Segmentation, And Thickness Prediction, Diana B. Horangic

Student Research Projects

Thin materials are of interest for their extraordinary physical, mechanical, thermal, electrical, and optical properties. Monolayers and bilayers of 2D materials can be manufactured through a variety of exfoliation methods. To determine layer thickness, Raman spectroscopy or other methods like Rayleigh scattering are used. These methods are, however, slow, and they require equipment beyond an optical microscope. A Python package that automates flake identification processes was built, with access solely to RGB data from an optical microscope assumed. My package, pyseg, localizes flakes on a substrate and then makes a rough estimate of their thickness from first principles. It can …

Spacecraft Charging Test Considerations For Composite Materials, Allen Andersen, Wousik Kim, J. R. Dennison, Brian Wood, Todd A. Schneider, Jason Vaughn, Kenneth H. Wright Jr., Nelson W. Green, Eric Suh, Joel Schwartz, Abdul-Majeed Azad

Journal Articles

Composite materials present a growing challenge for spacecraft charging assessments. We review some recent lessons learned for charging tests of composite materials using both parallel-plate and electron beam test geometries. We also discuss examples of materials that exhibit significant variations between samples, despite them all having the same trade name.

Towards The Electronic Response Of Carbon-Based Van Der Waals Heterostructures In A Diamond Anvil Cell, George Thomas Foskaris

UNLV Theses, Dissertations, Professional Papers, and Capstones

The nanoscale regime of materials has been at the forefront of research and interest in condensed matter physics for many years. In a merger of the fields of two-dimensional (2D) materials and high pressure physics, we present an investigation of the electronic response of carbon-based, van der Waals (vdW) heterostructures in a diamond anvil cell (DAC). Combining these fields presents us with the ability to study the characteristics of such systems both optically, and through electrical transport. Properties such as conductance, band structure, and layer number are considered. The samples in this study are assembled using exfoliation and stacking techniques …

Imaging Normal Fluid Flow In He Ii With Neutrons And Lasers — A New Application Of Neutron Beams For Studies Of Turbulence, Xin Wen

Doctoral Dissertations

Turbulence is ubiquitous in life —from biology to astrophysics. The best direct numeric simulations (DNS) have only been benchmarked against low resolution, time-averaged experimental configurations—partly because of limitations in computing power. With time, computing power has greatly increased, so there is need for higher quality data of turbulent flow. In this dissertation, we explore a solution that enables quantitative visualization measurement of the velocity field in liquid helium, which has the potential of breaking new ground for high Reynolds number turbulence research and model testing.

Our technique involves creation of clouds of molecular tracers using 3He-neutron absorption reaction in liquid …

Characterization Of Losses In Superconducting Radio-Frequency Cavities By Combined Temperature And Magnetic Field Mapping, Ishwari Prasad Parajuli

Physics Theses & Dissertations

Superconducting radio-frequency (SRF) cavities are one of the fundamental building blocks of modern particle accelerators. To achieve the highest quality factors (10¹⁰-10¹¹), SRF cavities are operated at liquid helium temperatures. Magnetic flux trapped on the surface of SRF cavities during cool-down below the critical temperature is one of the leading sources of residual RF losses. Instruments capable of detecting the distribution of trapped flux on the cavity surface are in high demand in order to better understand its relation to the cavity material, surface treatments and environmental conditions. We have designed, developed, and commissioned two novel …

Raman Scattering Measurements And Analyses Of Gan Thin Films Grown On Zno Substrates By Metalorganic Chemical Vapor Deposition, Zane Mcdaniel, Zhe Chuan Feng, Kevin Stokes

Symposium of Student Scholars

Metalorganic chemical vapor deposition (MOCVD) is a popularly used method of growing thin films of GaN on ZnO (GZ) substrates, which pair well due to their structural and characteristic similarities. In this research, optical characterization of the surface quality of GZ sample films is measured by analyzing Raman scattering (RS) using a Renishaw inVia spectrometer fitted with a 532nm laser. Samples were grown in an improved double injection block rotating disc reactor. Multiple samples' spectra show broad peaks that correspond with the E2 (high) and A1 (LO) branches of GaN, and nicely fitted curves are observed for the characteristic E2 …

Exploring Cathodoluminescence Evident Features Of Tungsten Disulfide, Molybdenum Disulfide, And Tungsten-Sulfide-Selenide, Nathan Mayer

Undergraduate Theses

Cathodoluminescence (CL) microscopy can be used to characterize the quantum optical behaviors of two-dimensional nanostructures. To investigate this behavior, we mounted flakes of tungsten disulfide (WS₂), molybdenum disulfide (MoS₂)_, and tungsten-sulfide-selenide Janus structures (WSSe) on a SiO₂ substrate and analyzed these samples under both high vacuum and low H₂O vacuum conditions using a scanning electron microscope. We then captured CL and secondary-electron images of the samples at multiple electron-beam energies and currents (5 keV to 30 keV, and 0.5 nA to 5 nA, respectively). We used a range of beam currents and …

Oil/Water Separation And Functionality Of Smart Carbon Nanotube–Titania Nanotube Composite, Mohamed Morsy

Nanotechnology Research Centre

No abstract provided.

An Interactive Simulation And Visualization Tool For Conventional And Aberration-Corrected Transmission Electron Microscopy, Xingzhong Li

Nebraska Center for Materials and Nanoscience: Faculty Publications

Contrast transfer function (CTF) is a vital function in transmission electron microscopy (TEM). It expresses to what extent amplitudes converted from the phase changes of the diffracted waves contribute to the TEM image, including the effects of lens aberrations. Simulation is very helpful to understand the application of the function thoroughly. In this work, we develop the CTFscope as a component in the Landyne software suite, to calculate the CTF with temporal and spatial dumping envelopes for conventional TEM and to extend it to various aberrations (up to fifth order) for aberration-corrected (AC)- TEM. It also includes effects on the …

Synthesis And Assembly Of Polymer Materials At Interfaces, Xiaoshuang Wei

Doctoral Dissertations

The overarching goal of the thesis is to understand growth and assembly of polymer materials at interfaces. Chapter 2 and Chapter 3 study simultaneous polymer growth and assembly at fluid interfaces, where in-situ photopolymerization and vapor phase deposition were utilized to grow polymers, respectively. Chapter 4 leverages capillary condensation to pattern polymer growth at solid substrates. Chapter 1 provides background information on polymer materials at interfaces, and vapor phase deposition method (initiated chemical vapor deposition, iCVD) to grow polymers. This chapter also reviews polymer thin film wetting, and colloidal assemblies at interfaces. In Chapter 2, we demonstrate the preparation …

Symmetry Breaking Effects In Low-Dimensional Quantum Systems, Ke Wang

Doctoral Dissertations

Quantum criticality in low-dimensional quantum systems is known to host exotic behaviors. In quantum one-dimension (1D), the emerging conformal group contains infinite generators, and conformal techniques, e.g., operator product expansion, give accurate and universal descriptions of underlying systems. In quantum two-dimension (2D), the electronic interaction causes singular corrections to Fermi-liquids characteristics. Meanwhile, the Dirac fermions in topological 2D materials can greatly enrich emerging phenomena. In this thesis, we study the symmetry-breaking effects of low-dimensional quantum criticality. In 1D, we consider two cases: time-reversal symmetry (TRS) breaking in the Majorana conformal field theory (CFT) and the absence of conformal symmetry in …

Frontiers In The Self-Assembly Of Charged Macromolecules, Khatcher O. Margossian

Doctoral Dissertations

The self-assembly of charged macromolecules forms the basis of all life on earth. From the synthesis and replication of nucleic acids, to the association of DNA to chromatin, to the targeting of RNA to various cellular compartments, to the astonishingly consistent folding of proteins, all life depends on the physics of the organization and dynamics of charged polymers. In this dissertation, I address several of the newest challenges in the assembly of these types of materials. First, I describe the exciting new physics of the complexation between polyzwitterions and polyelectrolytes. These materials open new questions and possibilities within the context …

Reservoir Engineering Of Multi-Photon States In Circuit Quantum Electrodynamics, Jeffrey M. Gertler

Doctoral Dissertations

The field of experimental quantum information has made significant progress towards useful computation but has been handicapped by the dissipative nature of physical qubits. Except for unwieldy and unrealized topological qubits, all quantum information systems experience natural dissipation, which limits the time scale for useful computation. However, this same dissipation, which induces errors requiring quantum error correction (QEC), can be used as a resource to perform a variety of important and unrealized tasks. In this thesis I discuss research into three uses of dissipation: manifold stabilization, state transfer, and QEC. With reservoir engineering, these tasks can be addressed in an …

Anomalous Transport, Quasiperiodicity, And Measurement Induced Phase Transitions, Utkarsh Agrawal

Doctoral Dissertations

With the advent of the noisy-intermediate scale quantum (NISQ) era quantum computers are increasingly becoming a reality of the near future. Though universal computation still seems daunting, a great part of the excitement is about using quantum simulators to solve fundamental problems in fields ranging from quantum gravity to quantum many-body systems. This so-called second quantum revolution rests on two pillars. First, the ability to have precise control over experimental degrees of freedom is crucial for the realization of NISQ devices. Significant progress in the control and manipulation of qubits, atoms, and ions, as well as their interactions, has not …

Preparation, Investigation, And Temperature Sensing Application Of Rgo/Sno2/Co3o4 Composite, Mohamed Morsy

Nanotechnology Research Centre

No abstract provided.

Controlling Electro-Magnetic Functionality Of Ruthenates By Heterostructure Design, Zeeshan Ali

LSU Doctoral Dissertations

Perovskite oxides (ABO₃) show wide range of functionalities originating from interplay of structural, spin, charge, and orbital degrees of freedoms. The bulk perovskite structure could be controlled via conventional chemical substitution, though exploiting heterostructure engineering novel ground states could be observed which otherwise are absent in bulk. In this thesis, the interest is to explore the electro-magnetic phenomena as complex oxides are confined in heterostructures.

I first investigate electromagnetic properties of ultrathin epitaxial ruthenate: SrRuO₃ (SRO); spatially confined between SrTiO₃ (STO) i.e., STO⁵-SROⁿ-STO⁵ with n = 1- and 2-unit cells. It …

A Tem Study Of Fe3+X Co3-XTi2 (X = 0, 1, 2, 3) Intermetallic Alloys, Xingzhong Li, Anandakumar Sarella, B. Balasubramanian, Shah R. Valloppilly

David Sellmyer Publications

A TEM study has been carried out on crystal structures in the rare-earth-free intermetallic alloys, Fe_3+xCo_3-xTi₂ (x = 0, 1, 2, 3). These alloys have been demonstrated to have potentially high magnetic anisotropy. In these alloys, the main intermetallic compound was recently reported as a new hexagonal phase with a space group of P-6 m2. The present study reveals that the main compound belongs to Laves C14 variant surrounded by α-Fe type crystal as secondary phase in the Fe_3+xCo_3-xTi₂ (x = 0, 1, 2, 3) alloys, in agreement with the …

Pressure-Induced Modifications To The Structural And Optoelectronic Properties Of 2d Hybrid Organic-Inorganic Perovskites, Jesse Ratte

Electronic Thesis and Dissertation Repository

Recently, 2D hybrid organic-inorganic perovskites (HOIP) have garnered lots of research interest for their applications in optoelectronic devices, especially in solar cells. The optoelectronic properties of 2D HOIPs have yet to be optimized for these applications. High external pressure is well known to induce structural modifications to 2D HOIPs, and thus modify their optoelectronic properties. Herein, we report a study of the effects of high pressure (HP) on the structures and optoelectronic properties of cyclohexane methylamine (CMA) lead iodide (CMA2PbI4) and the structures of N,N-dimethylphenylene-p-diammonium (DPDA) lead iodide (DPDAPbI4).

High pressure measurements of CMA2PbI4 were performed using Raman spectroscopy, Fourier-transform …

Resonant Plasmonic–Biomolecular Chiral Interactions In The Far-Ultraviolet: Enantiomeric Discrimination Of Sub-10 Nm Amino Acid Films, Tiago Ramos Leite, Lin Zschiedrich, Orhan Kizilkaya, Kevin M. Mcpeak

Faculty Publications

Resonant plasmonic–molecular chiral interactions are a promising route to enhanced biosensing. However, biomolecular optical activity primarily exists in the far-ultraviolet regime, posing significant challenges for spectral overlap with current nano-optical platforms. We demonstrate experimentally and computationally the enhanced chiral sensing of a resonant plasmonic–biomolecular system operating in the far-UV. We develop a full-wave model of biomolecular films on Al gammadion arrays using experimentally derived chirality parameters. Our calculations show that detectable enhancements in the chiroptical signals from small amounts of biomolecules are possible only when tight spectral overlap exists between the plasmonic and biomolecular chiral responses. We support this conclusion …