Physics Commons^™

Pressure-Induced Phase Transition And Electronic Structure Changes In Equiatomic Fev, Homero Reyes Pulido

Open Access Theses & Dissertations

Classical molecular dynamics methods can accurately describe a broad set of many-atomssystems. Although more economical, the results given by this framework lack the precision capable of density functional theory (DFT). Therefore, the structural stability of the B2 phase of a body-centered-cubic iron-vanadium (FeV) alloy using DFT on the electronic structure level is analyzed to verify and further explain classical results obtained by our group in this same alloy. Using Quantum Espresso and Phonopy for the computational simulations, the plotted band structure, electronic density of states (eDOS), phonon dispersions, charge density, and Fermi surfaces for various compressed unit cells are presented. …

Evolution Of The Magnetic Properties On Van Der Waals Layered Magnets Via Pressure And Proton Irradiation, Rubyann Olmos

Open Access Theses & Dissertations

Probing the magnetism in quasi two-dimensional materials has the potential in driving their properties towards future use in spin electronic based devices. Studying such layered magnets will enable the scientific community to uncover tunable exotic phases such as superconductivity, quantum paramagnetism, etc. This work examines the influence of two types of external perturbations, namely, the pressure and proton irradiation, on the magnetic properties of several compounds in the van der Waals crystal family.

Pressure has been found to induce structural and magnetic phase transitions in many of these materials. Using hydrostatic pressure as a disorderless approach to manipulate the interlayer …

Exploring Tunable Magnetization And High-Temperature Ferromagnetism In Ternary Transition Metal-Based Chalcogenides, Hector Iturriaga

Open Access Theses & Dissertations

The discovery of long-range magnetic ordering in ultrathin transition metal-based compounds shows great promise for the development of nanoscale memory and spintronic devices. Composed of cost-effective materials and boasting from strong chemical and thermal stability at low dimensions, van der Waals (vdW) ternary transition metal chalcogenide magnets like CrSiTe3 (CST), Fe2.7GeTe2 (FGT), and Mn3Si2Te6 (MST), provide not only possible energy solutions, but also a broad platform to explore the versatile magnetic character of this family of compounds. Although they have great potential, it has been found that their long-range magnetic ordering exists at temperatures far too low (the highest of …

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 …

Sawtooth-Based Chromate Multiferroic - Insight Into Structure And Magnetism, Hector Cein Mandujano

Open Access Theses & Dissertations

The coexistence of two order parameters is a particular occurrence in bulk single-phase materials. Such materials possessing (anti)ferromagnetism, ferroelectricity, and ferroelasticity are known as multiferroics. In this work we revisit BeCr2O4, which is one of the oldest material to be studied in this context. Cr3+ occupies octahedral 4a site and Be2+ occupies tetrahedral 4c site in this compound, forming a close packing structure with a 90° and 138° Cr-O-Cr bonds allowing magnetic superexchange interactions. In the present work, BeCr2O4 powder was prepared using solid-state reaction method and the crystal structure was studied in detail using laboratory and synchrotron X-ray diffraction. …

Study Of Weakly Bound Cluster Anions Using Self Interaction Corrected Density Functional Scheme, Peter Obinna Ufondu

Open Access Theses & Dissertations

The Kohn–Sham formulation of density functional theory (DFT) is a widely used quantum mechanical theory to study chemical and materials properties. The practical application of DFT requires an approximation to the exchange–correlation (XC) functional. These approximations suffer from self-interaction errors due to the incomplete cancellation of the self-Coulomb energy with the approximate self-exchange and correlation energy for one-electron densities. Systems with weakly-bound electrons impose great challenges to semi-local density functional approximations. We use recently developed local scaled self-interaction correction (LSIC) by Zope et al and the Perdew-Zunger SIC method using the Fermi-Löwdin orbitals to calculate the vertical detachment energies (VDEs) …

A Study Of The Frustrated Honeycomb Battery Material Na2ni2teo6, Nathan Christopher Episcopo

Open Access Theses & Dissertations

The P2-type layered hexagonal compound Na2Ni2TeO6 with Ni2+ on a honeycomb lattice was synthesized by the standard solid-state route. Structural characterization chemical phase purity was confirmed by Rietveld refinement of laboratory and synchrotron data. The crystal structure refines well in the P63/mcm space group. Single crystal growth trials using the self-flux-melt method were conducted with limited success. The magnetic transition temperature pertaining to Ni2+ lattice was confirmed by analysis of specific heat capacity to be . The magnetic susceptibility remains largely unchanged in magnetic field of and external pressure of . There is an almost linear response in isothermal magnetization …

Impact Of Various Hydrophobic Cargoes On The Structural Properties Of Pluronic-F127 Based Micelles Near The Standard Critical Transition Zone, Tahmida Raheen Iqbal

Open Access Theses & Dissertations

Pluronic F-127 is a triblock copolymer (PEO-PPO-PEO) that can form a micelle at critical micelle concentration (CMC). CMC for Pluronic F-127 is 0.7% at 25 0C. Micelles are lipid molecules that can arrange themselves in a spherical form in an aqueous solution with a hydrophobic core and hydrophilic shell. Pluronic F-127 can encapsulate poor water-soluble drugs and administrate the medicine to the targeted area with a controlled drug release rate and low toxicity. The purpose of this study is to understand the structural variation in Pluronic F-127 micelles after loading with different hydrophobic cargoes (alkanes, fatty acids, anticancer therapeutic agents). …

Density Functional Calculations On Single Molecular (1d) And Van Der Waals Bi -Layered (2d) Magnets., Md Shamsul Alam

Open Access Theses & Dissertations

Low-dimensional magnetic materials show novel properties that is not seen in bulk magnets. The weak interactions such as spin-orbit interactions, electron correlation, van der Waals interaction in case magnetic bi-layers, play an important role in determining the properties of the system. Using density functional theory, we computationally investigated two categories of magnetic material- 1: Single Molecular Magnets (SMM) 2: Van der Waals layered Cr-Halide magnets. We used different classes of density functionals to examine the spin ordering and magnetic anisotropy barriers in several single molecule magnets - Mn12, Co4, Ni4, V15. We find that the magnetic anisotropy barrier significantly depends …

Development Of Software Tools And Experimental In Situ Electron Spin Resonance For Characterizing The Magnetic And Electrocatalytic Properties Of Transition Metal Chalcogenide Crystals, Jose Armando Delgado

Open Access Theses & Dissertations

Studying the magnetic properties and crystal defects of transition metal chalcogenide crystals is of paramount importance for utilizing them for next generation spintronics devices and hydrogen evolution reaction catalysts. Hydrothermally grown transition metal chalcogenide nanocrystals (MoS2, Ru2S3, Rh2S3, Co2S8) were chosen as catalysts for the hydrogen evolution reaction due to their low dimensionality and previous utilization as catalysts for hydrodesulfurization. The relationship between crystal defect sites and catalytic activity must be discerned to maximize the efficiency of hydrogen production during the hydrogen evolution reaction. ESR spectroscopy was utilized as a spin sensitive technique to study the defects and local changes …

A Study Of Solvent Effects On The Ground And Excited States Of Endohedral Tri-Scandium Nitride C80 Fullerene Coupled With Zinc Phthalocyanine And Metal-Free Phthalocyanine Using Dft-Pcm Method, Timilsina Prasad Timlsina

Open Access Theses & Dissertations

The photovoltaic active materials composed of endohedral metafullerene and phthalocyanine derivatives are known as excellent electron donor-acceptor pairs. The tri-metallic nitride endohedral C80 fullerene exhibits high absorption coefficients in the visible region of the spectrum and has similar electron-accepting abilities as that of C60 fullerene, which can allow for higher efficiencies in OPV devices. In this study, we examine the effect of solvent on the charge transfer excitation energies of Sc3N@C80-ZnPc and Sc3N@C80-H2Pc donor-acceptor molecular complexes. Three different solvents with different polarity - water, toluene, and acetone are used. The solvent is modeled as a polarizable continuum as implemented in …

Dimensionality Of Magnetism In Trirutile Cota2o6 And Its Derivatives, Raju Baral

Open Access Theses & Dissertations

In this thesis, we addressed the question of low dimensionality of trirutile compound CoTa2O6 and studied how the low dimensionality evolved with doping of Mg on Co-site. In order to study low dimensionality in CoTa2O6 and its derivative compounds Co1-xMgxTa2O6 (x = 0.1, 0.3, 0.5, 0.7, and 1), we used different techniques: X-ray diffraction, magnetic susceptibility, magnetization, specific heat and elastic neutron diffraction. We have addressed the question of low dimensional magnetism of CoTa2O6 by preparing phase-pure samples of the compound. In CoTa2O6 a broad feature is observed in magnetic susceptibility at 10 K and an antiferromagnetic phase transition is …

Innovations In Thermoelectric Materials Research: Compound Agglomeration, Testing And Preselection, Hugo Lopez

Open Access Theses & Dissertations

Thermoelectric materials have the capacity to convert a temperature differential into electrical power and vice versa. They will represent the next revolution in alternative energies once their efficiencies are enhanced so they can complement other forms of green energies that depend on sources other than a temperature differential.

Progress in materials science depends on the ability to discover new materials to eventually understand them and to finally improve their properties. The work presented here is aimed at dynamizing the screening of materials of thermoelectric interest. The results of this project will enable: theoretical preselection of thermoelectric compounds based on their …

Electronic Structure And Charge Transfer Excited States Of Endohedral Fullerene Containing Electron Donor-Acceptor Complexes Utilized In Organic Photovoltaics, Fatemeh Amerikheirabadi

Open Access Theses & Dissertations

Organic Donor &ndash Acceptor complexes form the main component of the organic photovoltaic devices (OPVs). The open circuit voltage of OPVs is directly related to the charge transfer excited state energies of these complexes. Currently a large number of different molecular complexes are being tested for their efficiency in photovoltaic devices. In this work, density functional theory as implemented in the NRLMOL code is used to investigate the electronic structure and related properties of these donor &ndash acceptor complexes. The charge transfer excitation energies are calculated using the perturbative delta self &ndash consistent field method recently developed in our group …

Pressure Induced Dynamical Instabilities In Body Center Cubic Crystals, Oscar Guerrero

Open Access Theses & Dissertations

Large-scale atomistic simulations of shock-wave propagation in single crystals exhibit large anisotropies in the elastic-plastic and solid-liquid transitions. Characteristic of this type of simulations are the large strains at which the crystal yields plastically, regardless of crystal orientation. At these large strains, uniaxial deformations, such as those produced in planar shock loading generate dynamical instabilities. We have investigated the directional anisotropy of the elastic limit in bcc crystals, in particular Tantalum (Ta), employing molecular dynamics (MD) simulations. We show that the elastic - plastic transition in BCC defect-free crystals is caused by the appearance of soft-phonon modes and not via …

Spectroscopic Analysis Of Tungsten Oxide Thin Films For Sensor Applications, Jose Luis Enriquez Carrejo

Open Access Theses & Dissertations

The objective of this study is targeted toward improving the quality of pure tungsten oxide (WO3) for application to the detection of poisoning gases, especially of H2S. While pure WO3 is a recognized candidate for gas sensing, its characteristics are strongly dependent on the conditions and methods used in its deposition.

Samples of WO3 thin films analyzed in this work were grown on silicon and sapphire substrates using RF magnetron sputtering at a number of different substrate temperatures and Ar:O2 pressure ratios. The properties of the samples were investigated spectroscopically with the goal of determining how variations in the above …

High-Temperature Phase Transitions In Rbh2po4, Heber Jair Martinez

Open Access Theses & Dissertations

Recent studies have shown that the proton conductivity of MH2PO4 (M=Cs, Rb) solid-acids exhibits a sharp, several-order-of-magnitude increase upon heating above a certain temperature threshold [Boysen et al., Chem. Mater. 15, 727(2003), Boysen et al., Chem. Mater. 16, 693(2004)]. This so-called superprotonic behavior allows the above-mentioned compounds to function as fuel-cell electrolytes at intermediate temperatures [Boysen et al., Science 303, 68(2004)], a remarkable application that has attracted much interest. Yet, the crystal structures and microscopic mechanisms responsible for this heating-induced proton conductivity enhancement are not fully understood.

Our group has previously demonstrated [Botez et al., J. Chem. Phys. 127, 194701(2007)] …

Pressure Induced Phase Transformation Of Sno2: An Ab Initio Constant Pressure Study, Daniel Tesfai Yehdego

Open Access Theses & Dissertations

The behavior of SnO2 under rapid hydrostatic pressures is studied using constant-pressure ab initio simulations. The rutile-type SnO2 gradually transforms into the CaCl2-type structure at 15 GPa. At a pressure of about 20 GPa, a phase transformation into a cubic fluorite-type structure is observed. The orthorhombic Pnma cotunnite-structured phase is observed above 150 GPa. The mechanisms of these phase transformations at the atomistic level are discussed.

Observed Superspin-Glass Behavior In Ni0.5zn0.5fe2o4 Nanoparticles, Antony Adair

Open Access Theses & Dissertations

In this investigation we seek to identify the magnetic behavior of Ni0.5Zn0.5Fe2O4 nanoparticles though AC-susceptibility and DC-magnetization measurements. Powder x-ray diffraction was performed to determine the purity and average diameter ( ~ 9nm) of the particles. Aditionally, structure was confirmed by comparison through the International Centre for Diffraction Data's Powder Diffraction File [52] (PDF # 08-0234).

Zero-field cooled and field cooled DC magnetization measurements (bifurcation and blocking temperature), as well as M(H) hysteresis (below and above the blocking temperature) lead us to initially suggest that the material may in fact be superparamagnetic. However, further investigation of the real AC susceptibility …

Study Of Structural And Spectroscopic Properties Of Small Zns Clusters By Dft, Venkata Ramana Chaganti

Open Access Theses & Dissertations

ABSTRACT

The small clusters (aggregates of atoms containing a few tens of atoms) of semiconductors and metals often adopt very different shapes than the fragments of these materials in the bulk phase. Due to their large surface to volume ratio and unsaturated bonds, the small clusters often have properties that are very different from their bulk. Semiconductor clusters are extensively studied for their potential applications in a wide variety of systems from opto-electronic devices to spintronics. The present work is devoted to understanding the structural and electronic properties of small clusters of the zinc sulfide ZnnSn where n = 1 …