Condensed Matter Physics Commons^™

Study On Self-Interaction Errors In Molecular Properties And Magnetic Behaviour Of 2d Materials Under External Stimuli Using Density Functional Theory, Prakash Mishra

Open Access Theses & Dissertations

Density Functional Theory (DFT) has established itself as a practical and versatile method for efficiently studying the properties of materials of solids and molecules. Despite being exact in principle, in practice, DFT calculations rely on an approximation for the exchange-correlation energy functional of the electron density. This results in an erroneous interaction of the electron with itself, known as the self-interaction error (SIE). It arises from the fact that the exchange self-interaction does not exactly cancel out the Coulomb self-interaction. Due to this error, the approximate one-electron potential decays exponentially in the asymptotic region rather than exhibiting the correct ?1 …

Ferroelectricity And Multiferroicity In Ultrathin Films Of Unconventional Transition Metal Oxide, Xin Li

Department of Physics and Astronomy: Dissertations, Theses, and Student Research

Ferroic orders of transition metal oxides, such as ferroelectricity and ferromagnetism, are determined by the intercoupling between spin, charge, lattice. Consequently, ferroic epitaxial thin films have attracted wide interest due to the profuse novel phenomena and the great application potentials for modern electronics. However, the mainstream of the study for transition metal oxides has focused on perovskite structure, limiting the understanding and discovery of novel phenomena associate with ferroic orders. In this thesis, the epitaxial films of hexagonal rare-earth ferrites (h-RFeO₃) and fluorite-structure hafnia oxide (HfO₂) are studied comprehensively, providing new experimental and theoretic …

Aluminum Doped Tin Sulfide Thin Films For Solar Cell Applications, Gabriel Rodriguez Guijarro

Open Access Theses & Dissertations

Tin sulfide (SnS) is theorized to be a suitable material for solar cells, but there are some difficulties that have not been overcome when making thin films that have the properties needed to compete with other materials. This work investigates the structural and optoelectronic properties of aluminum-doped SnS thin films, deposited via magnetron cosputtering physical vapor deposition at different temperatures. To characterize the films a variety of techniques were used: Raman spectroscopy, SEM, TEM, X-Ray Reflectivity, and UV-Vis spectroscopy. The results show that the target stoichiometry is a relevant parameter to take into account when growing SnS thin films, the …

Advancing Lithium-Ion Batteries Through Exploration Of Novel Physico-Chemical Phenomena, Peshal Karki

All Dissertations

Lithium-ion batteries (LIBs) power a wide range of modern devices, from smartphones to electric vehicles. This dissertation integrates materials characterization and electrochemical testing to develop novel Si-based electrode materials, investigate separator effects, and improve electrochemical impedance spectroscopy (EIS) modeling. First, I synthesized Si@CC composites using bio-based carbon sources and discovered a novel in situ disorder reduction in the amorphous carbon cloud during cycling, attributed to Si volume fluctuations and mesoporous carbon structure, which enhanced capacity retention. A binder-free electrode (Si@CC@BP) using bucky paper further improved gravimetric and areal capacities while reducing weight and manufacturing complexity.

Next, I investigated how separator …

A Systematic Approach To The Characterization Of Liquid-Vapor Coexistence In Platinum, Meghan K. Lentz

Physics & Astronomy ETDs

Platinum is a material standard used in high pressure and shock compression experiments at Sandia National Laboratories. During experiments, materials are subjected to a very large range of thermodynamic conditions, during which materials regularly enter the liquid-vapor coexistence region. Despite its status as a standard, the region around the liquid-vapor critical point is poorly understood for platinum, with reported critical temperatures spanning approximately 7000 K. In this dissertation we conduct density functional theory based molecular dynamics (DFTMD) simulations for platinum for a range of temperatures and densities near liquid-vapor coexistence. The phase diagram for platinum is refined near the critical …

Enhanced Crack Resistance Of Porous Anodic Aluminum Oxide Grown On A Tubular Substrate With The Additive Ethylene Glycol, Manogari Sianturi, Ariadne Laksmidevi Juwono, Anawati Anawati

Makara Journal of Science

The growth of a porous anodic aluminum oxide (PAAO) layer with fewer cracks on a tubular substrate is quite challenging. The PAAO layer on a curved surface grows slower than that on a flat surface and is susceptible to cracking. This study aims to improve the crack resistance of the PAAO layer grown on a tubular aluminum substrate by adding ethylene glycol (EG). Each bath contained additive concentrations of 0, 5, 10, and 15 vol% EG. Anodization proceeded for 4 h at a temperature of 10 ℃ using the potentiostatic mode at 25 V in a sulfuric acid bath and …

Effects Of Elevated Temperatures On Tooth Structure During Polymerization Of Composite Resin With A Variety Of Light Sources, Enas G. Yonis

Al-Bahir

This study investigated the impact of high temperatures on dental tissues during the polymerization of optical fillings using a diode laser and two types of pulsed and continuous LED devices. Three distinct light source units were employed: a laser diode, an LEDition, and a LED.B. Temperature increases were measured at a distance of 1 mm from the thermocouple to the tip of the device. To create an experimental model, we fixed the operational voltage of the polymerization device and maintained a 1 mm gap between the terminal and the thermocouple wire. Temperature readings and thermal background (TO) measurements were taken …

Nonlinear Physics Of Parity-Broken Fluids, Sudheesh Srivastava

Dissertations, Theses, and Capstone Projects

This thesis explores parity-breaking mechanisms, nonlinear wave phenomena, and localization transitions across different physical contexts. First, we examine modulation instability in parity-breaking systems, deriving modified nonlinear Schr¨odinger equations that reveal direction dependent instabilities. Next, we investigate wave turbulence, demonstrating numerically that parity-breaking dispersion significantly alters turbulent cascades and modifies their statistical properties. Lastly, we analyze localization in quasiperiodic tight- binding model based on polariton condensate lattice. Collectively, these studies illustrate the universal role of symmetries and nonlinear interactions in shaping macroscopic behaviors, facilitating interdisciplinary insights.

Excitons And Polaritons In Two-Dimensional Materials Heterostructures - Applications As Qubits, Time Crystals, And Superfluids, Gabriel Pimenta Martins

Dissertations, Theses, and Capstone Projects

This dissertation is concerned with exploring the properties and applications of excitons and polaritons in two-dimensional (2D) materials and heterostructures. It focuses on their potential to form qubits, time crystals, and superfluids. The work is motivated by the unique electronic and optical properties of 2D materials—specifically, their ability to host strongly bound excitons and hybrid light-matter quasiparticles known as polaritons. By exploiting a combination of theoretical modeling and numerical simulations, this work examines the behavior of these quasiparticles under various physical conditions, including strain-induced pseudomagnetic fields, optical microcavities, and periodic external potentials.

The first part of this dissertation is devoted …

Deformations Of Thin Membranes In Incompatible Geometries And Interactions In Mechanical Hysteron Systems, Zachariah Schrecengost

Dissertations - ALL

Soft reconfigurable systems exhibit behaviors which are highly dependent on their geometries. Thin membranes can deform in a myriad of ways as they navigate geometries different from their own in an energy efficient manner. Behaviors in mechanical hysteron systems are influenced by the geometry of the interactions and global driving. This dissertation focuses on two different types of systems which are governed in part by their geometries: thin membranes in geometrically incompatible configurations and interacting mechanical hysterons. A thin membrane forced into a conflicting geometry with an incompatible metric will deform in highly non-trivial ways. These deformations are an attempt …

Creasing In Thick Hemispherical Shells As A Model For Foveal Formation, Indigo Skye Peppard

Undergraduate Honors Theses

This research experimentally investigates creasing behavior on the inner surface of hemispherical shells with the ultimate goal of modelling the formation of the foveal pit, a sharp surface deformation present in the retina of the eye of many animals. Creasing is a phenomenon observed in hyperelastic materials and is characterized by sharply localized surface deformations that appear at ~35% compressive strain. The foveal pits of anoles (small iguanian lizards) are funnel-shaped and resemble creases when cut along the central axis. Furthermore, during foveal pit formation the anole eye contracts around 35% along this same axis. Given these similarities we believe …

First-Principles Studies Of Electrical Polarization Effects In Ferroelectrics, Antiferroelectrics And Defects, Louis Alaerts

Dartmouth College Ph.D Dissertations

Over the last few decades, density functional theory (DFT) has emerged as a formidable tool in the field of computational material science. Not only has it become a complementary method approach to experiments by rationalizing the many complex properties of materials but its formidable predictive power can also be used to identify the most promising candidates for specific applications. Point defects in semiconductors have become an important platform for the development of quantum networks due to their ability to act as spin-photon interfaces. Spectral diffusion, the broadening of the optical emission line, can significantly impact the performance of these defect-based …

Low-Field Magnetoresistance In Nanocomposites Of La₀.₇Sr₀.₃Mno₃ And Metal Oxides, Nicholas K. Thiel-Hudson

University Scholar Projects

Pure La_0.7Sr_0.3MnO₃ (LSMO) exhibits colossal magnetoresistance (CMR) with large applied magnetic field over a narrow temperature range (intrinsic behavior), limiting its application to narrow temperature ranges. In contrast, the extrinsic CMR effect originates from inhomogeneities at larger length scales, such as grain boundaries and phase separation, where the structural features act as tunneling barriers, leading to a low-field magnetoresistance (LFMR) response, thereby expanding the application of LSMO into the low-field regime over a broader temperature range. In this work, the magnetotransport behavior of pure LSMO thin film is compared to the composite layered heterostructures of …

Assessment Of H2s-Induced Cracking Susceptibility In Steam Line Pipes And Weld Zones During Geothermal Well Construction, Riene Kaelamanda Pragitta, Yudha Pratesa

Journal of Materials Exploration and Findings

The susceptibility of steam line pipes, especially in the HAZ (heat-affected zone) and weldment areas, to hydrogen sulfide in the geothermal industry is crucial to understand from the early stages, particularly during construction. The combination of tensile stress from residual stresses after welding and metallurgical phase transformation makes the joint areas vulnerable to sulfide stress cracking. This condition becomes even more extreme when the equipment operates during the well stimulation phase. This research assesses the severity of H₂S-induced cracking using NACE MR0175 and ISO 15156-1 standards, focusing on the effects of pH and partial pressure of H₂S (p_{H₂S …}

How Graphene’S Berry Dipole Is Determined By Its Atomic Registry With A Substrate, Hannah K. Isbell

Physics Undergraduate Honors Theses

Since graphene’s discovery in 2004, it has been established as one of the most important materials in recent condensed matter history. Understanding its properties and potential uses has been the subject of intense scientific research around the world. Graphene’s unique physical properties allow it to serve a wide variety of purposes, from its everyday role in the formation of graphite in pencils to its more cutting-edge scientific functions in electronics and energy storage. Gaining a better understanding of graphene’s rich quantum landscape through geometric and topological phenomena, like Berry curvature and Berry dipole, could have significant implications for both theoretical …

Charge And Spin Transport In Nanowires With Spin-Orbit Coupling, Ryan Perrin

All Dissertations

Nanowires exhibiting Fermi-level pinning have strong radial electron confinement and thus can be modeled as a two-dimensional electron gas wrapped around the core. In III-V semiconductor structures, two forms of spin-orbit coupling are generated by breaking inversion symmetries in the crystal (Dresselhaus) and the overall structure of the nanowires (Rashba). The first goal of this thesis is to understand the single-particle energy spectrum in nanowires with variable cross sections and the quantum oscillations that can be driven in them by the application of a magnetic field parallel to the axis of the wire. To this end, the eigenfunctions and eigenvalues …

Young Professionals, Zachary Gibson

Journal Articles

Like many of us, I have attended numerous panels, seminars, and workshops geared toward helping young professionals and students. The more senior professionals are gathered for us to question and tap them for wisdom and anecdotes. One such question that inevitably comes up in one form or another is, “How did you get to where you are?” A thinly veiled question intending to ask how can one get to the same or similar position. The response often begins with a soft chuckle and a “well … ” Their answers are caveated by “my path was not the typical path.”

An Open-Framework Iron-Selenite As Cathode For Li- Ion Batteries, Sutapa Bhattacharya, Aleksandr V. Chernatynskiy, Amitava Choudhury

Miners Solving for Tomorrow Research Conference

No abstract provided.

Understanding Microsoft's Qubit, Alexander Escobedo, Eric Deyo

SACAD: Scholarly Activities

In this presentation, we attempt to understand the device that was recently developed by the Microsoft Azure Quantum group that creates, manipulates, and measures qubits using Majorana Zero Modes (MZM).

Spectral Width Of Maximum Deposition Eigenchannels In Diffusive Media, Rohin E. Mcintosh, Arthur Goetschy, Nicholas Bender, Alexey Yamilov, Chia Wei Hsu, Hasan Yllmaz, Hui Cao

Physics Faculty Research & Creative Works

The maximum deposition eigenchannel provides the largest possible power delivery to a target region inside a diffusive medium by optimizing the incident wavefront of a monochromatic beam. It originates from constructive interference of scattered waves, which is frequency sensitive. We investigate the spectral width of the maximum deposition eigenchannels over a range of target depths using numerical simulations of a 2D diffusive system. Compared to tight focusing into the system, power deposition to an extended region is more sensitive to frequency detuning. The spectral width of enhanced delivery to a large target displays a rather weak, nonmonotonic variation with target …

Enhanced Vapour Detection Through Electrospun Metal-Oxide Nanofibers, Sri Varshini K Ms

Theses and Dissertations

The objective of this work is to fabricate metal oxide-based nanofibers, which helps in monitoring indoor air quality, which is deteriorating due to VOCs like Formaldehyde, Toluene, and Ammonia, commonly found in paints, plywood, and adhesives. Prolonged exposure to these VOCs can affect the respiratory and nervous system. They are classified as carcinogens by the IARC.

Based on the analysis, this work was framed to deposit Fe2O3, NiO, and ZnO/Fe2O3 as well ZnO/NiO and Fe2O3/NiO nanofibers on the glass substrate through horizontal electrospinning method. The obtained nanofibers are vacuum annealed at 50 ℃ for 30 mins to remove the water …

Effect Of Niobium Dopant On Zno Thin Films Prepared Via The Sol–Gel Spin Coating Method, Kevin Alvin Eswar, Nur Fairuz Rostan, Maryam Mohamad, Rabiatuladawiyah Md Akhir, Rosfayanti Rasmidi, Muliyadi Guliling, Najwa Ezira Azhar, Irmaizatussyehdany Buniyamin, Mohd Firdaus Malek, Mohamad Rusop Mahmood, Husairi Fadzilah Suhaimi, Saifollah Abdullah

Makara Journal of Science

Thin films of zinc oxide (ZnO) and niobium (Nb)-doped ZnO were deposited on a glass substrate using the sol–gel spin coating method. Diethanolamine, isopropyl alcohol, and zinc acetate served as the stabilizers, solvent, and starting ma-terial, respectively. Niobium pentachloride was employed as the dopant source. Energy-dispersive X-ray analysis con-firmed Nb incorporation. Field emission scanning electron microscopy (FESEM), X-ray diffraction (XRD), and ultravio-let–visible spectroscopy (UV–Vis) analyses characterized the morphology, structure, and optics of the films, respective-ly. Both films, comprising nanoparticles, were visible in FESEM. Nb doping reduced the particle size from 44.2 nm to 35.8 nm. The XRD peaks at 31.23°, …

Quantum Control And Simulation Using Hamiltonian Engineering In Solid-State Nmr, Linta Joseph

Dartmouth College Ph.D Dissertations

Lattices of dipolar coupled nuclear spins in natural crystals are large, interacting quantum systems -- ideal platforms to simulate non-equilibrium many-body dynamics. Using the magnetic resonance toolkit, which includes Dynamic Nuclear Polarization (DNP), Hamiltonian engineering, and multiple-quantum Nuclear Magnetic Resonance (NMR) experiments, we study aspects of coherent control, manipulation, and readout of the complex dynamics of the spin system in NMR quantum simulation.

First, applying Hamiltonian engineering sequences, we control the system evolution. Specifically, we use a combination of numerical simulations and NMR experiments on adamantane to evaluate and compare the performance of several known sequences that aim to suppress …

Silver-Alloyed Cigs Thin-Film Solar Cells On Flexible Stainless-Steel Substrate, Zhi Huang

Dissertations, Theses, and Capstone Projects

Our dissertation demonstrates the optimization of ACIGS (Ag-Cu-In-Ga-Se) thin-film solar cells, achieving an efficiency of 20.4% through the combined effects of silver incorporation and alkali metal post-deposition treatment (PDT). The incorporation of 2.8% Ag into the CIGS lattice enhanced crystal quality, reduced disorder, and widened the bandgap by 0.103 eV, as evidenced by a significant reduction in Urbach energy. These improvements resulted in stronger light absorption, increased carrier generation, and enhanced photovoltaic parameters, including a short-circuit current density Jsc of 35.31 mA/cm², an open-circuit voltage Voc of 0.74 V, and a fill factor (FF) of 75.8%. PDT using rubidium fluoride …

Anderson Transition For Light In A Three-Dimensional Random Medium, Alexey Yamilov, Hui Cao, Sergey E. Skipetrov

Physics Faculty Research & Creative Works

We study Anderson transition for light in three dimensions by performing large-scale simulations of electromagnetic wave transport in disordered ensembles of perfect-electric-conducting spatially overlapping spheres. A mobility edge that separates diffusive transport and Anderson localization is identified, revealing a sharp transition from diffusion to localization for light. Critical behavior in the vicinity of the mobility edge is well described by a single parameter scaling law. The critical exponent is found to be consistent with the value known for the Anderson transition of the orthogonal universality class. Statistical distribution of total transmission at the mobility edge is described without any fit …

Fabrication Of Microscale Oxide Architectures On Silicon Via A Cmos-Compatible, Deposition-Last Process, Jamal A. Brown

Material Science and Engineering Theses - Archive

This work explores the feasibility of integrating complex oxide devices on silicon using a CMOS-compatible, deposition-last approach. While previous demonstrations of this method have succeeded at larger scales, this study focuses on extending the process to microscale features, with lateral dimensions as small as two microns. The fabrication sequence begins with photolithographic patterning and reactive ion etching of the silicon substrate, followed by the deposition of a silicon nitride mask to delineate device regions. We then epitaxially grew SrTiO3 and La-doped SrTiO3 layers on top of the nitride mask via molecular beam epitaxy. Electrical transport measurements of the La:STO layer …

A Random Walk Simulation Of Positron Annihilation Depth As A Function Of Positron Beam Energy, Saniya Anjum Aqeel Ahmed Yadgeer

Physics Theses - Archive

Depth resolved defect and chemical characterization studies using positron annihilation spectroscopy depend on the ability to estimate the fraction of positrons annihilating at surface, in the bulk, at defects or as Positronium. The depth resolution is limited by the implantation profile of the energetic positrons and the diffusion of the thermalized positrons. Here we implement a random walk simulation as described in S. Eichler et al. [1] to track the monoenergetic positrons implanted into multilayer graphene on Cu. For our simulations the implantation depths were sampled from a Makhovian distribution that has been shown to accurately represent the implantation profile …

Beyond The Phonon Gas Model (Pgm): Unraveling The Unique Mechanistic Processes Dictating Thermal Transport In Highly Anharmonic And Disordered Materials, Sandip Thakur

Open Access Dissertations

Thermal transport in nonmetallic solids has traditionally been described by the phonon gas model (PGM), in which heat is carried by weakly interacting phonon quasiparticles in an ordered crystalline lattice. However, this model breaks down in materials characterized by strong anharmonicity, dynamic disorder, or structural complexity, features prevalent in many next-generation materials used in energy conversion, optoelectronics, and thermal management. This dissertation investigates thermal transport in such complex materials, including metal halide perovskites (MHPs), covalent organic frameworks (COFs), metal organic frameworks (MOFs), and 2D-3D heterostructures, through large-scale molecular dynamics (MD) simulations and frequency-resolved spectral analyses.

In MHPs, the work reveals …

Theoretical Study Of Phase-Ordering Kinetics With An Anisotropic Surface Tension, Arjun Anand, Ben Vollmayr-Lee

Honors Theses

Coarsening describes the phase-separation dynamics that follows after a temperature quench from a stable to unstable region of the phase diagram in binary systems. Whereas binary systems with an isotropic surface tension have been thoroughly examined and modeled, the case of an anisotropic surface tension lacks the same degree of analysis and development. In this thesis, we demonstrate the self-consistency of the scaling hypothesis with an anisotropic surface tension in the dilute limit. We begin by assuming weak anisotropy in the surface tension and working only to first order in perturbation theory. Following a similar approach laid out in the …

Development And Application Of Computational Tools For Data-Driven Materials Science., Logan L. Lang

Graduate Theses, Dissertations, and Problem Reports (ETD)

Modern materials science generates vast amounts of data from computational simulations and experiments, creating significant challenges for data processing and analysis. This thesis addresses these challenges through the development and application of computational tools within the framework of Material Data Science (MDS). Contributions span the four pillars of MDS: Material/Molecular Data, Algorithms, Databases, and High-Throughput Processes—with a primary focus on the Algorithm, Data, Database pillars.

For the Algorithm pillar, two Python libraries were developed to streamline common analysis tasks. PyProcar simplifies the post-processing and visualization of electronic structure data (band structures, density of states, Fermi surfaces) obtained from various Density …