Condensed Matter Physics Commons^™

Multi-Scale Computational Modeling Of Metal/Ceramic Interfaces, Abu Shama Mohammad Miraz

Master's Theses

Multi-scale atomistic calculations were carried out to understand the interfacial features that dictate the mechanical integrity of the metal/ceramic nanolaminates. As such, first principles density functional theory (DFT) calculations were performed to understand the electronic and atomistic factors governing adhesion and resistance to shear for simple metal/ceramic interfaces, whereas molecular dynamics (MD) simulations were performed to observe the impact of interfacial structures, such as misfit dislocation network geometries and orientation relationships, on interfacial mechanical properties.

For the DFT investigation, we choose metals with different crystal structures, namely - Cu (fcc), Cr (bcc) and Ti (hcp) along with a variety of …

Voltage-Controlled Magnetic Anisotropy In Antiferromagnetic Mgo-Capped Mnpt Films, P. H. Chang, Wuzhang Fang, T. Ozaki, Kirill Belashchenko

Kirill Belashchenko Publications

The magnetic anisotropy in MgO-capped MnPt films and its voltage control are studied using first-principles calculations. Sharp variation of the magnetic anisotropy with film thickness, especially in the Pt-terminated film, suggests that it may be widely tuned by adjusting the film thickness. In thick films the linear voltage control coefficient is as large as 1.5 and -0.6 pJ/Vm for Pt-terminated and Mn-terminated interfaces, respectively. The combination of a widely tunable magnetic anisotropy energy and a large voltage-control coefficient suggest that MgO-capped MnPt films can serve as a versatile platform for magnetic memory and antiferromagnonic applications.

Multi-Scale Computational Modeling Of Metal/Ceramic Interfaces, Abu Shama Mohammad Miraz

Doctoral Dissertations

Multi-scale atomistic calculations were carried out to understand the interfacial features that dictate the mechanical integrity of the metal/ceramic nanolaminates. As such, first principles density functional theory (DFT) calculations were performed to understand the electronic and atomistic factors governing adhesion and resistance to shear for simple metal/ceramic interfaces, whereas molecular dynamics (MD) simulations were performed to observe the impact of interfacial structures, such as misfit dislocation network geometries and orientation relationships, on interfacial mechanical properties.

For the DFT investigation, we choose metals with different crystal structures, namely - Cu (fcc), Cr (bcc) and Ti (hcp) along with a variety of …

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 …

Study Of Static And Dynamical Properties Of Complex Antiferroelectrics Materials, Kinnary Yogeshbhai Patel

Graduate Theses and Dissertations

The aim of this dissertation is the investigation of the static and dynamical properties of the complex antiferroelectric materials using Effective Hamiltonian method and First principles calculations. In chapter 3, a novel elemental interatomic coupling in perovskite materials which bilinearly couples the antiferroelectric displacements of cations with the rotations of the oxygen octahedra. This new coupling explains a very complex crystal structure of prototypical antiferroelectric PbZrO3. My explanation provides a unified description of many other complex antipolar crystal structures in variety of perovskite materials, including the occurrence of incommensurate phases in some of them. In chapter 4, results and analysis …

Zinc Gallate Spinel Dielectric Function, Band-To-Band Transitions, And Γ-Point Effective Mass Parameters, Matthew J. Hilfiker, Megan Stokey, Rafal Korlacki, Ufuk Kilic, Zbigniew Galazka, Klaus Irmscher, Stefan Zollner, Mathias Schubert

Department of Electrical and Computer Engineering: Faculty Publications

We determine the dielectric function of the emerging ultrawide bandgap semiconductor ZnGa₂O₄ from the near-infrared (0.75 eV) into the vacuum ultraviolet (8.5 eV) spectral regions using spectroscopic ellipsometry on high quality single crystal substrates. We perform density functional theory calculations and discuss the band structure and the Brillouin zone Γ-point band-to-band transition energies, their transition matrix elements, and effective band mass parameters. We find an isotropic effective mass parameter (0.24m_e) at the bottom of the Γ-point conduction band, which equals the lowest valence band effective mass parameter at the top of the highly anisotropic …

Investigation Of The Interfacial Energy Level Within Organic Semiconducting Devices, Wong Wah Seng

Student Works (2020-2029)

This main goal of this research is investigating the interfacial energy level of organic semiconducting devices by correlated to the devices performance as well as physical/chemical change in the blended/mixed organic semiconductor system. The first project reported the high efficiency extra warm white organic light emitting diodes (WOLEDs) by blending tris(4-carbazoyl-9-ylphenyl)amine (TcTa) to poly(vinylcarbazole) (PVK). The hole current for PVK:TcTa (60:40) increased by one order of magnitude in hole only device, but the current efficiency of WOLEDs improved only by 7% compared to pristine PVK. Using Ultraviolet photoelectron spectroscopy (UPS), it was discovered the hole injection barrier between poly(3,4-ethylenedioxythiophene) polystyrene …

Plasmonic Waveguides To Enhance Quantum Electrodynamic Phenomena At The Nanoscale, Ying Li, Christos Argyropoulos

Department of Electrical and Computer Engineering: Faculty Publications

The emerging field of plasmonics can lead to enhanced light-matter interactions at extremely nanoscale regions. Plasmonic (metallic) devices promise to efficiently control both classical and quantum properties of light. Plasmonic waveguides are usually used to excite confined electromagnetic modes at the nanoscale that can strongly interact with matter. The analysis of these nanowaveguides exhibits similarities with their low frequency microwave counterparts. In this article, we review ways to study plasmonic nanostructures coupled to quantum optical emitters from a classical electromagnetic perspective. These quantum emitters are mainly used to generate single-photon quantum light that can be employed as a quantum bit …

Anisotropic Dielectric Functions, Band-To-Band Transitions, And Critical Points In Α-Ga2O3, Matthew J. Hilfiker, Rafal Korlacki, Riena Jinno, Yongjin Cho, Huili Grace Xing, Debdeep Jena, Ufuk Kilic, Megan Stokey, Mathias Schubert

Department of Electrical and Computer Engineering: Faculty Publications

We use a combined generalized spectroscopic ellipsometry and density functional theory approach to determine and analyze the anisotropic dielectric functions of an α-Ga₂O₃ thin film. The sample is grown epitaxially by plasma-assisted molecular beam epitaxy on m-plane sapphire. Generalized spectroscopic ellipsometry data from multiple sample azimuths in the spectral range from 0.73 eV to 8.75 eV are simultaneously analyzed. Density functional theory is used to calculate the valence and conduction band structure. We identify, for the indirect-bandgap material, two direct band-to-band transitions with M₀-type van Hove singularities for polarization perpendicular to the c axis, …

Nanoengineered Materials For Energy Conversion & Storage Applications: A Density Functional Theory Study, Ahmed Biby

Theses and Dissertations

The conventional approach for the development of novel materials has become long relative to the desired product development cycle. Thus, the sluggish pace of the development of materials within the conventional approach hinders the rapid transformation of the scientific outcomes into useful technological products. To this end, the field of hierarchical materials informatics evolved to bridge this gap. In this field, the multiscale material internal structure is considered the starting point and the core of this approach. This being said, the density functional theory (DFT) was used to generate useful materials data for the advancement of the hierarchical materials data-bases …

Surface Acoustic Waves Increase Magnetic Domain Wall Velocity, Anil Adhikari, Shireen Adenwalla

Shireen Adenwalla Papers

Domain walls in magnetic thin films are being explored for memory applications and the speed at which they move has acquired increasing importance. Magnetic fields and currents have been shown to drive domain walls with speeds exceeding 500 m/s. We investigate another approach to increase domain wall velocities, using high frequency surface acoustic waves to create standing strain waves in a 3 micron wide strip of magnetic film with perpendicular anisotropy. Our measurements, at a resonant frequency of 248.8 MHz, indicate that domain wall velocities increase substantially, even at relatively low applied voltages. Our findings suggest that the strain wave …

Observation Of New Particle Formation In The Northern Hemisphere At Altitude From 4 To 20 Km, Mohamed Saad

Electronic Theses and Dissertations

New particle formation (NPF) is investigated using measurements of aerosol size distributions and meteorological variables made in two continents, including USA and Europe. Despite the considerably different aerosol particle abundances among the sites, a common relationship was found between the characteristics of NPF events and the air mass convective and/or advective transport. CO and O3 act as tracers of tropospheric and stratospheric air, respectively, their statistical relationship can be used to quantify air mass characteristics and origins. The mixing ratio values of CO increased within the upper troposphere layer before/during NPF events, which may serve as an indicator of occurring …

Experimental Exploration Of Shared Magnetic Phases Between Diverse Systems Of Iron-Pnictide Superconductors, Ryan Scott Stadel

Graduate Research Theses & Dissertations

The exciting field of iron-pnictide superconductors offers unique opportunities for studying the relationship between magnetism and unconventional superconductivity. This is vital to developing an understanding of the microscopic origin of high-temperature superconductivity, which is itself an important step in harnessing such a potentially revolutionary technology.

Polycrystalline and crystalline samples are synthesized over a diverse collection of related iron-pnictide systems including (Ca,Sr,Ba)1-xNaxFe2As2, Ba(Fe1-xCox)2As2 (122s), and LaFeAs1-xPxO, and TbFeAs1-xPxO (1111s). These compounds are characterized through various types of neutron and x-ray diffraction on multiple instruments, as well as muon spin resonance, and magnetic susceptibility measurements.

A thorough investigation into the conditions under …

Wavefront-Selective Fano Resonant Metasurface, Adam C. Overvig, Andrea Alù

Publications and Research

Fano resonances are conventionally understood as sharp spectral features with selectivity in the momentum-frequency domain, implying that they can be excited only by plane waves with specific frequencies and incident angles. We demonstrate that Fano resonances can be made generally selective in the space-frequency domain. They can be tailored to resonate only when excited by a frequency, polarization, and wavefront of choice. This generalization reveals that Fano systems are characterized by eigenwaves that scatter to their time-reversed image upon reflection. Although in conventional Fano systems this trivially occurs for normally incident plane waves, we show that, in general, the selected …

Equations Of State For Warm Dense Carbon From Quantum Espresso, Derek J. Schauss

Theses and Dissertations

Warm dense plasma is the matter that exists, roughly, in the range of 10,000 to 10,000,000 Kelvin and has solid-like densities, typically between 0.1 and 10 grams per centimeter. Warm dense fluids like hydrogen, helium, and carbon are believed to make up the interiors of many planets, white dwarfs, and other stars in our universe. The existence of warm dense matter (WDM) on Earth, however, is very rare, as it can only be created with high-energy sources like a nuclear explosion. In such an event, theoretical and computational models that accurately predict the response of certain materials are thus very …

Superconducting Cuprates: Synthesis, Characterization And Diffuse Scattering Properties, Bisham Poudel

Graduate Research Theses & Dissertations

Since its discovery more than a century ago, the fascinating phenomenon of superconductivity remains as mysterious as ever with the greatest challenge facing the condensed matter community being the elusive understanding of the microscopic origin leading to its inception. Many outstanding questions remain of which the role played by nematic fluctuations and structural disorder for the stabilization of superconductivity is not well understood. In this respect, superconducting YBa2Cu3O6+x (YBCO)-type cuprates present an ideal framework in which charge doping, structural disorder and various site manipulations can be explored in efforts to address some of these questions. Extensive synthesis and characterization efforts …

Ultrafast Spin-Currents And Charge Conversion At 3d-5d Interfaces Probed By Time-Domain Terahertz Spectroscopy, T. H. Dang, J. Hawecker, E. Rongione, G. Baez Flores, D. Q. To, J. C. Rojas-Sanchez, H. Nong, J. Mangeney, J. Tignon, F. Godel, S. Collin, P. Seneor, M. Bibes, A. Fert, M. Anane, J. M. George, L. Vila, M. Cosset-Cheneau, D. Dolfi, R. Lebrun, P. Bortolotti, Kirill Belashchenko, S. Dhillon, H. Jaffrès

Kirill Belashchenko Publications

Spintronic structures are extensively investigated for their spin-orbit torque properties, required for magnetic commutation functionalities. Current progress in these materials is dependent on the interface engineering for the optimization of spin transmission. Here, we advance the analysis of ultrafast spin-charge conversion phenomena at ferromagnetic-Transition metal interfaces due to their inverse spin-Hall effect properties. In particular, the intrinsic inverse spin-Hall effect of Pt-based systems and extrinsic inverse spin-Hall effect of Au:W and Au:Ta in NiFe/Au:(W,Ta) bilayers are investigated. The spin-charge conversion is probed by complementary techniques-ultrafast THz time-domain spectroscopy in the dynamic regime for THz pulse emission and ferromagnetic resonance spin-pumping …

Static And Dynamical Properties Of Multiferroics, Sayed Omid Sayedaghaee

Graduate Theses and Dissertations

Since the silicon industrial revolution in the 1950s, a lot of effort was dedicated to the research and development activities focused on material and solid-state sciences. As a result, several cutting-edge technologies are emerging including the applications of functional materials in the design and enhancement of novel devices such as sensors, highly capable data storage media, actuators, transducers, and several other types of electronic tools. In the last two decades, a class of functional materials known as multiferroics has captured significant attention because of providing a huge potential for new designs due to possessing multiple ferroic order parameters at the …

Proximity-Induced Magnetization In Graphene: Towards Efficient Spin Gating, Mihovil Bosnar, Ivor Lončarić, P. Lazić, Kirill Belashchenko, Igor Žutić

Kirill Belashchenko Publications

Gate-tunable spin-dependent properties could be induced in graphene at room temperature through the magnetic proximity effect by placing it in contact with a metallic ferromagnet. Because strong chemical bonding with the metallic substrate makes gating ineffective, an intervening passivation layer is needed. Previously considered passivation layers result in a large shift of the Dirac point away from the Fermi level, so that unrealistically large gate fields are required to tune the spin polarization in graphene (Gr). We show that a monolayer of Au or Pt used as the passivation layer between Co and graphene brings the Dirac point closer to …

Adsorption And Reconfiguration Of Amphiphiles At Silica-Water Interfaces: Role Of Electrostatic Interactions, Van Der Waals Forces And Hydrogen Bonds, Yao Wu

LSU Doctoral Dissertations

The ability to explore and predict metastable structures of hybrid self-assemblies is of central importance for the next generation of advanced materials with novel properties. As compared to their thermodynamically stable forms, the kinetically stabilized materials show improved functionality potentially over their stable counterparts. The self-assembly processes usually originate from weak intermolecular interactions, involving a dynamic competition between attractive and repulsive interactions. These weak forces, including van der Waals (vdW), electrostatic interaction and the hydrogen bonding (H-bonding), can be tuned by external stimuli, e.g., confinement, temperature and ionization, and consequently driving hybrid materials into different configurations. It is challenging to …

Detection Of Uncompensated Magnetization At The Interface Of An Epitaxial Antiferromagnetic Insulator, Pavel N. Lapa, Min Han Lee, Igor V. Roshchin, Kirill Belashchenko, Ivan K. Schuller

Kirill Belashchenko Publications

We have probed directly the temperature and magnetic field dependence of pinned uncompensated magnetization at the interface of antiferromagnetic FeF₂ with Cu, using FeF₂-Cu-Co spin valves. Electrons polarized by the Co layer are scattered by the pinned uncompensated moments at the FeF₂-Cu interface giving rise to giant magnetoresistance. We determined the direction and magnitude of the pinned uncompensated magnetization at different magnetic fields and temperatures using the angular dependencies of resistance. The strong FeF₂ anisotropy pins the uncompensated magnetization along the easy axis independent of the cooling field orientation. Most interestingly, magnetic fields as …

Strain And Stress Relationships For Optical Phonon Modes In Monoclinic Crystals With Β-Ga2O3 As An Example, Rafal Korlacki, Megan Stokey, Alyssa Lynn Mock, Sean Knight, Alexis Papamichail, Vanya Darakchieva, Mathias Schubert

Department of Electrical and Computer Engineering: Faculty Publications

Strain-stress relationships for physical properties are of interest for heteroepitaxial material systems, where strain and stress are inherent due to thermal expansion and lattice mismatch. We report linear perturbation theory strain and stress relationships for optical phonon modes in monoclinic crystals for strain and stress situations which maintain the monoclinic symmetry of the crystal. By using symmetry group analysis and phonon frequencies obtained under various deformation scenarios from density-functional perturbation theory calculations on β-Ga₂O₃, we obtain four strain and four stress potential parameters for each phonon mode. We demonstrate that these parameters are sufficient to …

Reinvestigation Of The Intrinsic Magnetic Properties Of (Fe1-Xcox)2b Alloys And Crystallization Behavior Of Ribbons, Tej Nath Lamichhane, Olena Palasyuk, Vladimir P. Antropov, Ivan A. Zhuravlev, Kirill Belashchenko, Ikenna C. Nlebedim, Kevin W. Dennis, Anton Jesche, Matthew J. Kramer, Sergey L. Bud'ko, R. William Mccallum, Paul C. Canfield, Valentin Taufour

Kirill Belashchenko Publications

New determination of the magnetic anisotropy from single crystals of (Fe_1-xCo_x)2B alloys are presented. The anomalous temperature dependence of the anisotropy constant is discussed using the standard Callen-Callen theory, which is shown to be insufficient to explain the experimental results. A more material specific study using first-principles calculations with disordered moments approach gives a much more consistent interpretation of the experimental data. Since the intrinsic properties of the alloys with x=0.3-0.35 are promising for permanent magnets applications, initial investigation of the extrinsic properties are described, in particular the crystallization of melt spun ribbons with Cu, Al, …

Superconducting Phase Transition In Inhomogeneous Chains Of Superconducting Islands, Eduard Ilin, Irina Burkova, Xiangyu Song, Michael V. Pak, Dmitri S. Golubev, Alexey Bezryadin

Faculty Publications

We study one-dimensional chains of superconducting islands with a particular emphasis on the regime in which every second island is switched into its normal state, thus forming a superconductor-insulator-normal metal (S-I-N) repetition pattern. As is known since Giaever tunneling experiments, tunneling charge transport between a superconductor and a normal metal becomes exponentially suppressed, and zero-bias resistance diverges, as the temperature is reduced and the energy gap of the superconductor grows larger than the thermal energy. Here we demonstrate that this physical phenomenon strongly impacts transport properties of inhomogeneous superconductors made of weakly coupled islands with fluctuating values of the critical …

Trap-Assisted Tunneling Mechanism Of Zirconium Oxynitride (Zron) Thin Film On Silicon Carbide, Krishnamoorthy Nicklaane

Student Works (2020-2029)

This research is a study on the possibilities of trap-assisted tunneling conduction mechanism in Zirconium Oxynitride (ZrON) after Zirconium (Zr) with thickness 5nm was sputtered on Silicon Carbide (SiC) substrate which then underwent simultaneous nitridation and oxidation in Nitrous Oxide (N2O) for 15 minutes in 4 different ambient temperatures of 400°C, 500°C, 700⁰C, 900°C. Electrical properties of the samples were then characterized by fabricating Al-gate MOS capacitors onto the film surface. Of all 4 samples, sample that was oxidized/nitrided at 500°C demonstrated to have the highest dielectric breakdown (EB) of 5.05 MV/cm and lowest EB was by sample that was …

Investigation Of Space-Charge-Limited Conduction Mechanisms In Fe3o4-Y-Fe2o3 Based On Sio2/N-Type Si Substrate, Nik Zumaihan Nik Nadia Aina

Student Works (2020-2029)

In this work, thin films of functionalized Fe3O4-γ-Fe2O3 NPs deposited on n-type Si substrate was formed by self-assembly. The co-precipitation method was involved to synthesis the bare iron oxide NPs and the particles were altered to optimum pH 12 by using NH4OH. Iron oxide NPs were then undergone modification process with addition of 0.4 g oleic acid and 1.63 mmol functionalization 4-pentynoic acid. For electrical characterization of self-assembled 4-pentynoic acid functionalized Fe3O4-γ-Fe2O3 NPs on SiO2/n-Si substrate, the charge conduction mechanisms were quantitatively investigated and analyzed through the oxides for different heat treatment temperatures (70-300oC). In this study, the Ohm’s Law …

Analysis Of Space-Charge-Limited Conduction Mechanisms In Zron/Sic System, Hasnurashid Nur Hasdyanna

Student Works (2020-2029)

In this study, current conduction mechanism by space-charge-limited conduction (SCLC) and Poole-Frenkel (PF) emission on ZrON/SiC system that was oxidized and nitrided in N2O at various temperatures (400-900˚C) were analysed. The current-voltage (I-V) measurements were performed in Al-gate metal-oxide-semiconductor (MOS) capacitor by sputtering of Al film on top of the film and at the back of the substrate. Then, characterization of electrical properties was done according to two types of bulk-limited conduction, which are space-charge-limited conduction and Poole-Frenkel emission conduction. Space-charge-limited conduction and Poole-Frenkel emission have been systematically evaluated through data analysis method by the fitting of linear regression according …

Schottky And Poole-Frenkel Conduction Mechanisms In Zron/Sic System, Lusus Vanessa

Student Works (2020-2029)

In this work, the conduction mechanisms of Schottky Emission (SE) and Poole–Frenkel (PF) Emission for the ZrON/SiC system with a temperature range between 400 oC to 900 oC were analyzed. Understanding of the conduction charge mechanisms will help to estimate leakage characteristics of the ZrON/SiC system. Based on the J-E plot measured at different temperatures for 15 minutes, the obtained r2 was ranged between 0.90–0.98, which confirmed the data obtained complied with the standard SE model. Furthermore, the data plotted from the Effective Barrier Height Extracted from the SE plot showed the highest values of

Exploration Of Novel Ferroelectric Systems: Determination Of The Underlying Mechanisms, Sizhan Liu

Dissertations

Modern environmental and sustainability issues, as well as the growing demand for applications in sensing and data storage, require the discovery and development of new functional materials. Ferroelectrics and multiferroics are materials that have played a central role in this arena. Because the central function of ferroelectrics is governed by spontaneous polarization response, understanding both the electronic and atomic response to external stimuli is important. In this work, a broad set of model systems were explored to determine the fundamental mechanisms involved in the formation of the ferroelectric phase.

Understanding atomic-level changes in structure is important for improving the properties …

Brillouin Zone Center Phonon Modes In Znga2O4, Megan Stokey, Rafal Korlacki, Sean Knight, Matthew J. Hilfiker, Zbigniew Galazka, Klaus Irmscher, Vanya Darakchieva, Mathias Schubert

Department of Electrical and Computer Engineering: Faculty Publications

Infrared-active lattice mode properties of melt-grown high-quality single bulk crystals of ZnGa₂O₄ are investigated by combined spectroscopic ellipsometry and density functional theory computation analysis. The normal spinel structure crystals are measured by spectroscopic ellipsometry at room temperature in the range of 100 cm^–1–1200 cm^–1. The complex-valued dielectric function is determined from a wavenumber-by-wavenumber approach, which is then analyzed by the four-parameter semi-quantum model dielectric function approach augmented by impurity mode contributions. We determine four infrared-active transverse and longitudinal optical mode pairs, five localized impurity mode pairs, and the high frequency dielectric constant. All …