Physical Sciences and Mathematics Commons^™

Study Of Electronic And Magnetic Properties Of Bilayer Graphene Nanoflakes And Bimetallic Chalcogenides Using First-Principles Density Functional Theory And Machine Learning, Dharmendra Pant

Dissertations, Master's Theses and Master's Reports

Graphene, a one-atom-thick material, has been a wonder material since its discovery because of its superlative electronic, mechanical, and optical properties. When a layer of graphene is rotated over another layer, it exhibits many intriguing behaviors, ranging from superconductivity to the anomalous Hall effect to ferromagnetism at a magic angle of 1°, and hence the twisted bilayer graphene has been the subject of intense research in recent years. The surge in interest in this moiré structure can be attributed to the emergence of electronic flat minibands near the magic angle. Here, we studied the electronic and magnetic properties of twisted …

Study Of Electrical And Magnetic Properties Of Ni/Nio Nanocomposite Thin Film, Bishwajite Karmakar

MSU Graduate Theses

In this thesis, detailed magnetic and electrical transport properties of composite thin films consisting of antiferromagnetic NiO, and ferromagnetic Ni have been studied. Highly oriented NiO thin films were grown on sapphire (0001) substrate using pulsed laser deposition with varying growth parameters such as oxygen pressure of the chamber and the substrate temperature. To obtain various percentage mixtures of Ni and NiO by means of introducing point defects (oxygen vacancies) into the NiO crystal structure, the as-grown films were annealed in forming gas (Ar:96% and H2:4%) at a fixed temperature of 600C and varying annealing time (0.5h to 6h). X-ray …

A Computational Study Of Properties Of Core-Shell Nanowire Heterostructures Using Density Functional Theory, Sandip Aryal

Dissertations, Master's Theses and Master's Reports

Nanoscale systems, especially the one-dimensional semiconducting nanowires, have been the subject of immense research interests due to their potential applications in nanoelectronics and optoelectronics that demand cheaper, smaller, faster, and energy-efficient components. In particular, the core/shell nanostructures, in which the core materials are shielded by materials with larger bandgap called shell, have been shown to enhance the performance of field effect transistors (FETs), solar cells, light emitting diodes (LEDs), and thermoelectric devices due to their outstanding features like valence band offset between the core and shell, higher stability against oxidation, reduction in the surface trap states, diminished nonradiative recombination processes, …

Observation Of A Pressure-Induced Transition From Interlayer Ferromagnetism To Intralayer Antiferromagnetism In Sr4Ru3O10, H. Zheng, W. H. Song, J. Terzic, H. D. Zhao, Y. F. Ni, Lance E. Delong, P. Schlottmann, G. Cao

Physics and Astronomy Faculty Publications

Sr₄Ru₃O₁₀ is a Ruddlesden-Popper compound with triple Ru-O perovskite layers separated by Sr-O rock-salt layers. This compound presents a rare coexistence of interlayer (c-axis) ferromagnetism and intralayer (basal-plane) metamagnetism at ambient pressure. Here we report the observation of pressure-induced, intralayer itinerant antiferromagnetism arising from the interlayer ferromagnetism. The application of modest hydrostatic pressure generates an anisotropy that may cause a flattening and a tilting of RuO₆ octahedra. All magnetic and transport results from this study indicate these lattice distortions diminish the c-axis ferromagnetism and basal-plane metamagnetism, and induce a basal-plane antiferromagnetic state. …

Coexistence Of Ferromagnetism And Unconventional Spin-Glass Freezing In The Site-Disordered Kagome Ferrite Srsn2Fe4O11, L. Shlyk, S. Strobel, Barry Farmer, Lance E. De Long, R. Niewa

Physics and Astronomy Faculty Publications

Single-crystal x-ray diffraction refinements indicate SrSn₂Fe₄O₁₁ crystallizes in the hexagonal R-type ferrite structure with noncentrosymmetric space group P6₃mc and lattice parameters a = 5.9541(2)Å, c = 13.5761(5)Å, Z = 2 (R(F) = 0.034). Octahedrally coordinated 2a [M(1) and M(1a)] and 6c sites [M(2)] have random, mixed occupation by Sn and Fe; whereas the tetrahedrally coordinated 2b sites [Fe(3) and Fe(3a)] are exclusively occupied by Fe, whose displacement from the ideal position with trigonal-bipyramidal coordination causes the loss of inversion symmetry. …

Spin-Polarized Two-Dimensional Electron Gas At Gdtio3/Srtio3 Interfaces: Insight From First-Principles Calculations, J. Betancourt, Tula R. Paudel, Evgeny Y. Tsymbal, J. P. Velev

Evgeny Tsymbal Publications

Two-dimensional electron gases (2DEGs) at oxide interfaces have been a topic of intensive research due to their high carrier mobility and strong confinement. Additionally, strong correlations in the oxide materials can give rise to new and interesting physics, such as magnetism and metal-insulator transitions at the interface. Using first-principles calculations based on density functional theory, we demonstrate the presence of a highly spin-polarized 2DEG at the interface between the Mott insulator GdTiO₃ and a band insulator SrTiO₃. The strong correlations in the dopant cause ferromagnetic alignment of the interface Ti atoms and result in a fully spin-polarized …

Non-Conventional Approaches To Syntheses Of Ferromagnetic Nanomaterials, Dustin M. Clifford

Theses and Dissertations

The work of this dissertation is centered on two non-conventional synthetic approaches to ferromagnetic nanomaterials: high-throughput experimentation (HTE) (polyol process) and continuous flow (CF) synthesis (aqueous reduction and the polyol process). HTE was performed to investigate phase control between Fe_xCo_1-x and Co_3-xFe_xO_y. Exploration of synthesis limitations based on magnetic properties was achieved by reproducing M_s=210 emu/g. Morphological control of Fe_xCo_1-x alloy was achieved by formation of linear chains using an H_ext. The final study of the Fe_xCo_1-x chains used DoE to …

The Effects Of Strain And Vacancies On The Electric And Vibrational Properties Of Ferroelectric Batio3 From First-Principles, Aldo Serge Michael Raeliarijaona

Graduate Theses and Dissertations

The studies of ferroelectricity (FE) are of technological significance because of the multitude of applicable properties that ferroelectric materials exhibit. The mastery, and control of these properties necessitate the knowledge of the fundamental physics governing these insulating materials.

In this dissertation I present the results of first-principles investigations of the behavior of the fundamental ferroelectric properties under strain, and in the presence of vacancies. In the first part I introduce the important FE properties, their common behavior, and their numerous valuable applications. Following this background on FEs, a review of theoretical methods is presented with topics such as: Density Functional …

Effects Of Surface States, Defects And Dopants On The Optical And Magnetic Properties Of Low-Dimensional Materials, Ramakrishna Podila

All Dissertations

Nanomaterials have attracted the attention of researchers from various fields due to their unique features (that are otherwise absent in the bulk) such as quantum confinement, high surface to volume ratio, ability for surface modification etc. Since the discovery of fullerenes and carbon nanotubes, several synthesis techniques have been developed for nanomaterial growth. However, different control parameters in different synthesis techniques often result in nanostructures with varying defects that may alter their fundamental behavior. Such defects or disorder in the crystal lattice can lead to the disruption of lattice symmetry. The defect-induced symmetry lowering (or breaking) effects play a vital …

Application And Extension Of Glauber Ising-Spin Dynamics In The Context Of A Single Chain Magnet System, Ryan Tucker Kristensen

Legacy Theses & Dissertations (2009 - 2024)

The Glauber Ising-spin dynamic with a local equilibrium approximation is applied to infinite and finite one-dimensional (anti-)ferromagnetic Ising chains with classic nearest neighbor interactions. The application of the Glauber dynamic and local equilibrium approximation is then extended to the one-dimensional ferrimagnetic chain with nearest neighbor interactions. Time dependant behavior and equilibrium states of the one-dimensional ferrimagnetic chain are then discussed in terms of the single chain magnet referred to as CoPhOMe, whose behavior empirical data to date suggest is consistent with a one-dimensional Ising ferrimagnet.

Competition Between Ferromagnetic Metallic And Paramagnetic Insulating Phases In Manganites, G. Li, H. D. Zhou, S. J. Feng, Xiaojuan Fan, X. G. Li, Z. D. Wang

Physics Faculty Research

La_0.67Ca_0.33Mn_1−xCu_xO₃(x=0 and 0.15) epitaxial thin films were grown on the (100) LaAlO₃ substrates, and the temperature dependence of their resistivity was measured in magnetic fields up to 12 T by a four-probe technique. We found that the competition between the ferromagnetic metallic (FM) and paramagnetic insulating (PI) phases plays an important role in the observed colossal magnetoresistance(CMR) effect. Based on a scenario that the doped manganites approximately consist of phase-separated FM and PI regions, a simple phenomenological model was proposed to describe the CMR effect. Using this model, we …

Effects Of Chemical And Magnetic Disorder In Fe0.50mn0.50, Duane D. Johnson, F. J. Pinski, G. M. Stocks

Duane D. Johnson

We present the results of first‐principles calculations of the total energy and spin‐polarized electronic structure of disordered fcc Fe0.50Mn0.50. These self‐consistent calculations were performed using the Korringa–Kohn–Rostoker method and the coherent‐potential approximation (KKR‐CPA), using the local‐spin‐density approximation to treat exchange and correlation. We use a lattice constant of a=6.80 a.u.; information about stability can be inferred from calculated pressure and energy. The moments on the Fe and Mn sites are large but antiparallel to each other, resulting in a small net magnetization. A comparison of the electronic structure is made for fcc Fe, Mn, and FeMn in both the ferromagnetic …