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Accelerating Dynamical Density Response Code On Summit And Its Application For Computing The Density Response Function Of Vanadium Sesquioxide, Wileam Y. Phan 2021 University of Tennessee, Knoxville

Accelerating Dynamical Density Response Code On Summit And Its Application For Computing The Density Response Function Of Vanadium Sesquioxide, Wileam Y. Phan

Masters Theses

This thesis details the process of porting the Eguiluz group dynamical density response computational platform to the hybrid CPU+GPU environment at the Summit supercomputer at Oak Ridge National Laboratory (ORNL) Leadership Computing Center. The baseline CPU-only version is a Gordon Bell-winning platform within the formally-exact time-dependent density functional theory (TD-DFT) framework using the linearly augmented plane wave (LAPW) basis set. The code is accelerated using a combination of the OpenACC programming model and GPU libraries -- namely, the Matrix Algebra for GPU and Multicore Architectures (MAGMA) library -- as well as exploiting the sparsity pattern of the matrices involved in …


Rigid Aggregation Of Inclusions Embedded In Quasi 2d Fluids, Natalie Xochitl Ryan 2021 California Polytechnic State University, San Luis Obispo

Rigid Aggregation Of Inclusions Embedded In Quasi 2d Fluids, Natalie Xochitl Ryan

Physics

Diffusion is a transport process common in several biological systems. In this process particles of different species mix together through random (stochastic) motion at molecular length scales. Diffusion in fluids is unique as the coupling of the flow and fluid have been found to produce giant concentration fluctuations. The molecular length scale of these concentration fluctuations are magnitudes larger than the movement of the particles themselves, earning them the title “giant”. The diffusion of particles in bio-membranes displays a combination of 2D and 3D hydrodynamic properties; the movements of the particles are restricted to the plane of the membrane and …


First Principle Studies Of The Effects Of Alkali-Metal Intercalation On Structural Transition From Black To Blue Phosphorene And The Adsorption Of N2h4 On Ws2 Layers., Md Rajib Khan Musa 2021 University of Louisville

First Principle Studies Of The Effects Of Alkali-Metal Intercalation On Structural Transition From Black To Blue Phosphorene And The Adsorption Of N2h4 On Ws2 Layers., Md Rajib Khan Musa

Electronic Theses and Dissertations

A comprehensive density functional theory calculation has been conducted to seek a potential structural transition from black to blue phosphorene layers, with a focus on the roles played by alkali-metal intercalation in black phosphorene/phosphorus. This study reveals that at sufficiently high Li concentration and specific, well-defined configurations, a phase transition from black to blue phosphorene can take place. The Li atoms intercalated in black phosphorene could act as a “catalyst” in the“reactive region” of the lone pair of P atoms, leading to a P-P bond breaking and, subsequently, a local structural transformation from an orthorhombic lattice to an assembly of …


Towards Long Term Colloid Suspension In A Vertically Rotated System., Md Mahmudur Rahman 2021 University of Louisville

Towards Long Term Colloid Suspension In A Vertically Rotated System., Md Mahmudur Rahman

Electronic Theses and Dissertations

Within a colloidal suspension gravity may compromise the observation of governing physical interactions, especially those that are weak and/or take significant time to develop. Conducting the experiment in a long-term microgravity environment is a viable option to negate gravitational effects, though significant resources are required to do so. While it may not be possible to simulate long-term microgravity terrestrially, particles can resist quick sedimentation in a confined suspension system rotating vertically with appropriate rotation speed. The goal of the investigation is to demonstrate the existence of long-term particle suspension regime for a certain colloidal suspension while characterizing colloidal behavior due …


Ultrafast Magnetic Entropy Dynamics With Time-Resolved Pump-Probe Magneto-Optical Technique., Sahar Goharshenasanesfahani 2021 University of Louisville

Ultrafast Magnetic Entropy Dynamics With Time-Resolved Pump-Probe Magneto-Optical Technique., Sahar Goharshenasanesfahani

Electronic Theses and Dissertations

It has been observed that ultrathin films, multilayers, or magnetic nanostructures indicate novel magnetic phenomena that differ profoundly from the respective bulk properties. Besides, because of the broad applications of these magnetic materials in the industry, they are an exciting research area. Hence, investigating the low-dimensional magnetic systems is one of the most active fields in experimental condensed matter physics. Magnetization dynamics can occur over a wide range of time scales (from seconds to femtoseconds). Some of these processes even occur on time scales as short as a few picoseconds (10-12s) or femtoseconds (10-15s). Measurement of …


Computational Study Of Grain Structure Evolution In Cdte/Cds Via Molecular Dynamics, Sharmin Abdullah 2021 University of Texas at El Paso

Computational Study Of Grain Structure Evolution In Cdte/Cds Via Molecular Dynamics, Sharmin Abdullah

Open Access Theses & Dissertations

Grain structure analysis plays an important role in the identification of grain boundary characteristics, which can affect the efficiency of Cadmium Telluride/Cadmium Sulfide (CdTe/CdS) solar cells since they can act as recombination centers for carriers. Computer simulations such as molecular dynamics (MD) can be a very convenient and cost- effective method of investigating the growth evolution and grain structure of materials. The recently reported and experimentally validated MD simulated growth of polycrystalline CdTe/CdS films shows that these materials mostly consist of zinc blende (ZB) and wurtzite (WZ) structures, along with highly disordered atoms. However, little information about the semiconductor compound …


Effect Of Pressure On The Electrical Transport And Structural Properties Of Ybnio3, Mostafa Gala el Dine Zeama 2021 The American University in Cairo AUC

Effect Of Pressure On The Electrical Transport And Structural Properties Of Ybnio3, Mostafa Gala El Dine Zeama

Archived Theses and Dissertations

No abstract provided.


Crystal Structure Prediction Of Materials At Extreme Conditions, Ashley S. Williams 2021 University of South Florida

Crystal Structure Prediction Of Materials At Extreme Conditions, Ashley S. Williams

USF Tampa Graduate Theses and Dissertations

The prediction of the structure of a crystal given only the constituent elements is one of the greatest challenges in both materials science and computational science alike. If one were to try to predict a novel crystal by brute force, meaning by arranging the atoms in every possible position of the unit cell and optimizing the geometry to find the energy minima of the potential energy surface, the amount of computer resources required to complete the calculation on the timescale of a few years would vastly exceed the currently installed computational capacity of the entire world. Fortunately, several methods have …


Interface-Induced Lattice Structure And Magnetism In Ultrathin Transition Metal Oxide Trilayers, David Howe 2021 Louisiana State University and Agricultural and Mechanical College

Interface-Induced Lattice Structure And Magnetism In Ultrathin Transition Metal Oxide Trilayers, David Howe

LSU Doctoral Dissertations

The study of magnetism has been a rich playground in condensed matter physics due to the multiple mechanisms capable of producing the effect and its relationship to multiple characteristics of a material. Transition metal oxides (TMOs) have been of particular interest for ongoing research into magnetic phenomenon due to the abundance of interesting physical phenomena found in member systems such as colossal magnetoresistance, skyrmion formation, and interface-driven 2D electron gases. Thin films introduce an additional thickness-dependent element, where reduction below a critical thickness eliminates the magnetic coherence of a system and FM order is lost. The atomic structure of these …


Semi-Empirical Modeling Of Liquid Carbon's Containerless Solidification, Philip Chrostoski 2021 University of Missouri-St. Louis

Semi-Empirical Modeling Of Liquid Carbon's Containerless Solidification, Philip Chrostoski

Dissertations

Elemental carbon has important structural diversity, ranging from nanotubes through graphite to diamond. Previous studies of micron-size core/rim carbon spheres extracted from primitive meteorites suggest they formed around such stars via the solidification of condensed carbon-vapor droplets, followed by gas-to-solid carbon coating to form the graphite rims. Similar core/rim particles result from the slow cooling of carbon vapor in the lab. The long-range carbon bond-order potential was used to computationally study liquid-like carbon in (1.8 g/𝐜𝐦𝟑) periodic boundary (tiled-cube supercell) and containerless (isolated cluster) settings. Relaxations via conjugate-gradient and simulatedannealing nucleation and growth simulations using molecular dynamics were done to …


Texturing In Bi2Te3 Alloy Thermoelectric Materials: An Applied Physics Investigation, Oluwagbemiga P. Ojo 2021 University of South Florida

Texturing In Bi2Te3 Alloy Thermoelectric Materials: An Applied Physics Investigation, Oluwagbemiga P. Ojo

USF Tampa Graduate Theses and Dissertations

Thermoelectric devices provide the means for direct conversion between heat and electricity. The device conversion efficiency, or performance, is directly related to the thermoelectric figure of merit, ZT, of the working materials. Bismuth telluride alloys are the materials currently in use in most thermoelectric devices for near room temperature solid-state refrigeration and power conversion applications. The vast majority of publications in the literature on thermoelectricity report on investigations towards developing new materials with enhanced thermoelectric properties, however Bi2Te3 alloys have been used in thermoelectric devices for decades.

In this thesis, an investigation of crystallographic texturing on large …


Ferromagnetic Resonances In Single-Crystal Yttrium Iron Garnet Nanofilms Fabricated By Metal-Organic Decomposition, Szu Fan Wang, Kayetan Chorazewicz, Suvechhya Lamichhane, Ronald A. Parrott, Stefano Cabrini, Peter Fischer, Noah Kent, John H. Turner, Takayuki Ishibashi, Zachary Parker Frohock, Jacob J. Wisser, Peng Li, Ruthi Zielinski, Bryce Herrington, Yuri Suzuki, Mingzhong Wu, Keiko Munechika, Carlos Pina-Hernandez, Robert Streubel, Allen A. Sweet 2021 University of California, Berkeley

Ferromagnetic Resonances In Single-Crystal Yttrium Iron Garnet Nanofilms Fabricated By Metal-Organic Decomposition, Szu Fan Wang, Kayetan Chorazewicz, Suvechhya Lamichhane, Ronald A. Parrott, Stefano Cabrini, Peter Fischer, Noah Kent, John H. Turner, Takayuki Ishibashi, Zachary Parker Frohock, Jacob J. Wisser, Peng Li, Ruthi Zielinski, Bryce Herrington, Yuri Suzuki, Mingzhong Wu, Keiko Munechika, Carlos Pina-Hernandez, Robert Streubel, Allen A. Sweet

Robert Streubel Papers

Tunable microwave and millimeter wave oscillators and bandpass filters with ultra-low phase noise play a critical role in electronic devices, including wireless communication, microelectronics, and quantum computing. Magnetic materials, such as yttrium iron garnet (YIG), possess ultra-low phase noise and a ferromagnetic resonance tunable up to tens of gigahertz. Here, we report structural and magnetic properties of single-crystal 60 and 130 nm-thick YIG films prepared by metal-organic decomposition epitaxy. These films, consisting of multiple homoepitaxially grown monolayers, are atomically flat and possess magnetic properties similar to those grown with liquid-phase epitaxy, pulsed laser deposition, and sputtering. Our approach does not …


Pattern Formation And Phase Transition Of Connectivity In Two Dimensions, Arman Mohseni Kabir 2021 University of Massachusetts Amherst

Pattern Formation And Phase Transition Of Connectivity In Two Dimensions, Arman Mohseni Kabir

Doctoral Dissertations

This dissertation is devoted to the study and analysis of different types of emergent behavior in physical systems. Emergence is a phenomenon that has fascinated researchers from various fields of science and engineering. From the emergence of global pandemics to the formation of reaction-diffusion patterns, the main feature that connects all these diverse systems is the appearance of a complex global structure as a result of collective interactions of simple underlying components. This dissertation will focus on two types of emergence in physical systems: emergence of long-range connectivity in networks and emergence and analysis of complex patterns.

The most prominent …


Wave Function Identity: A New Symmetry For 2-Electron Systems In An Electromagnetic Field, Marlina Slamet, Viraht Sahni 2021 Sacred Heart University

Wave Function Identity: A New Symmetry For 2-Electron Systems In An Electromagnetic Field, Marlina Slamet, Viraht Sahni

Publications and Research

Stationary-state Schrödinger-Pauli theory is a description of electrons with a spin moment in an external electromagnetic field. For 2-electron systems as described by the Schrödinger-Pauli theory Hamiltonian with a symmetrical binding potential, we report a new symmetry operation of the electronic coordinates. The symmetry operation is such that it leads to the equality of the transformed wave function to the wave function. This equality is referred to as the Wave Function Identity. The symmetry operation is a two-step process: an interchange of the spatial coordinates of the electrons whilst keeping their spin moments unchanged, followed by an inversion. The Identity …


Magnetic Field Perturbations To A Soft X-Ray-Activated Fe (Ii) Molecular Spin State Transition, Guanhua Hao, Alpha T. N’diaye, Thilini K. Ekanayaka, Ashley S. Dale, Xuanyuan Jiang, Esha Mishra, Corbyn Mellinger, Saeed Yazdani, John W. Freeland, Jian Zhang, Ruihua Cheng, Xiaoshan Xu, Peter Dowben 2021 University of Nebraska - Lincoln

Magnetic Field Perturbations To A Soft X-Ray-Activated Fe (Ii) Molecular Spin State Transition, Guanhua Hao, Alpha T. N’Diaye, Thilini K. Ekanayaka, Ashley S. Dale, Xuanyuan Jiang, Esha Mishra, Corbyn Mellinger, Saeed Yazdani, John W. Freeland, Jian Zhang, Ruihua Cheng, Xiaoshan Xu, Peter Dowben

Peter Dowben Publications

The X-ray-induced spin crossover transition of an Fe (II) molecular thin film in the presence and absence of a magnetic field has been investigated. The thermal activation energy barrier in the soft X-ray activation of the spin crossover transition for [Fe{H2B(pz)2 }2 (bipy)] molecular thin films is reduced in the presence of an applied magnetic field, as measured through X-ray absorption spectroscopy at various temperatures. The influence of a 1.8 T magnetic field is sufficient to cause deviations from the expected exponential spin state transition behavior which is measured in the field free case. We find …


Giant Transport Anisotropy In Res2 Revealed Via Nanoscale Conducting-Path Control, Dawei Li, Shuo Sun, Jingfeng Song, Ding-Fu Shao, Evgeny Y. Tsymbal, Stephen Ducharme, Xia Hong 2021 University of Nebraska-Lincoln

Giant Transport Anisotropy In Res2 Revealed Via Nanoscale Conducting-Path Control, Dawei Li, Shuo Sun, Jingfeng Song, Ding-Fu Shao, Evgeny Y. Tsymbal, Stephen Ducharme, Xia Hong

Stephen Ducharme Publications

The low in-plane symmetry in layered 1T’-ReS2 results in strong band anisotropy, while its manifestation in the electronic properties is challenging to resolve due to the lack of effective approaches for controlling the local current path. In this work, we reveal the giant transport anisotropy in monolayer to four-layer ReS2 by creating directional conducting paths via nanoscale ferroelectric control. By reversing the polarization of a ferroelectric polymer top layer, we induce a conductivity switching ratio of >1.5 × 108 in the ReS2 channel at 300 K. Characterizing the domain-defined conducting nanowires in an insulating background shows that the …


Functional Nanoparticles: Tin Monoxide And Molybdenum Disulfide Quantum Dots On Graphene Nanosheets, Denys Vidish 2021 The University of Western Ontario

Functional Nanoparticles: Tin Monoxide And Molybdenum Disulfide Quantum Dots On Graphene Nanosheets, Denys Vidish

Electronic Thesis and Dissertation Repository

Light harvesting can be referred to the use of an ensemble of different nanoparticles, or quantum dots, or other absorbers to optimize the ability to capture a given spectrum of electromagnetic radiation (for example the solar spectrum under specific atmospheric conditions) in a light-absorbing system. To this end, different nanoparticles play complementary functions within the system and absorb or scatter light at different wavelength intervals. Light harvesting finds applications in fields as diverse as solar cells, photosynthesis and photocatalysis. Graphene supporting a set of different semiconducting nanoparticles has often been proposed as light harvesters. To further this concept, my thesis …


Vermiculations In Painted Caves: New Inputs From Laboratory Experiments And Field Observations, Perrine Freydier, Eric Weber, Jérôme Martin, Pierre-Yves Jeannin, Béatrice Guerrier, Frédéric Doumenc 2021 Université Paris-Saclay, France

Vermiculations In Painted Caves: New Inputs From Laboratory Experiments And Field Observations, Perrine Freydier, Eric Weber, Jérôme Martin, Pierre-Yves Jeannin, Béatrice Guerrier, Frédéric Doumenc

International Journal of Speleology

Vermiculations are aggregates of small particles commonly found on cave walls. They are a major concern for the conservation of painted caves, as they can potentially alter valuable prehistoric cave paintings. A previous rheological study of fine sediment deposits on cave walls revealed that this material can undergo a solid-to-liquid transition triggered by variations in the chemical composition of the water film on the wall. Such a transition could occur at the origin of vermiculations by allowing the sediment to flow under low mechanical stress. In this work, we provide quantitative information on the conditions leading to this transition and …


High-Frequency And Below Bandgap Anisotropic Dielectric Constants In Α-(AlXGa1-X)2O3 (0≤X≤1), Matthew Hilfiker, Ufuk Kilic, Megan Stokey, Riena Jinno, Yongjin Cho, Huili Grace Xing, Debdeep Jena, Rafal Korlacki, Mathias Schubert 2021 University of Nebraska-Lincoln

High-Frequency And Below Bandgap Anisotropic Dielectric Constants In Α-(AlXGa1-X)2O3 (0≤X≤1), Matthew Hilfiker, Ufuk Kilic, Megan Stokey, Riena Jinno, Yongjin Cho, Huili Grace Xing, Debdeep Jena, Rafal Korlacki, Mathias Schubert

Faculty Publications from the Department of Electrical and Computer Engineering

A Mueller matrix spectroscopic ellipsometry approach was used to investigate the anisotropic dielectric constants of corundum α-(AlxGa1-x)2O3 thin films in their below bandgap spectral regions. The sample set was epitaxially grown using plasma-assisted molecular beam epitaxy on m-plane sapphire. The spectroscopic ellipsometry measurements were performed at multiple azimuthal angles to resolve the uniaxial dielectric properties. A Cauchy dispersion model was applied, and high-frequency dielectric constants are determined for polarization perpendicular (ε∞,⟂) and parallel (ε∞,∥) to the thin film c-axis. The optical birefringence is negative throughout the …


Spontaneous Fluctuations In A Magnetic Fe/Gd Skyrmion Lattice, M. H. Seaberg, B. Holladay, S. A. Montoya, X. Y. Zheng, J. C.T. Lee, A. H. Reid, J. D. Koralek, L. Shen, V. Esposito, G. Coslovich, P. Walter, S. Zohar, V. Thampy, M. F. Lin, P. Hart, K. Nakahara, R. Streubel, S. D. Kevan, P. Fischer, W. Colocho, A. Lutman, F. J. Decker, E. E. Fullerton, M. Dunne, S. Roy, S. K. Sinha, J. J. Turner 2021 SLAC National Accelerator Laboratory

Spontaneous Fluctuations In A Magnetic Fe/Gd Skyrmion Lattice, M. H. Seaberg, B. Holladay, S. A. Montoya, X. Y. Zheng, J. C.T. Lee, A. H. Reid, J. D. Koralek, L. Shen, V. Esposito, G. Coslovich, P. Walter, S. Zohar, V. Thampy, M. F. Lin, P. Hart, K. Nakahara, R. Streubel, S. D. Kevan, P. Fischer, W. Colocho, A. Lutman, F. J. Decker, E. E. Fullerton, M. Dunne, S. Roy, S. K. Sinha, J. J. Turner

Robert Streubel Papers

Magnetic skyrmions are topological spin textures that exhibit classical or quantum quasiparticle behavior. A substantial amount of research has occurred in this field, both because of their unique electromagnetic properties and potential application for future nonvolatile memory storage applications, as well as fundamental questions on their topology and unique magnetic phases. Here, we investigate the fluctuation properties of a magnetic Fe/Gd skyrmion lattice, using short-pulsed x rays. We first measure spontaneous fluctuations of the skyrmion lattice phase and find an inherent, collective mode showing an underdamped oscillation with a relaxation of a couple of nanoseconds. Further observations track the response …


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