Physics Commons^™

First-Principles Study Of Doping Effects On Ferroelectricity And On Rashba Spin Splitting, Zegnet Yimer Muhammed

Graduate Theses and Dissertations

In this dissertation, we have thoroughly studied the effect of chemical and charge dopingon ferroelectrics (PbTiO3 and BaTiO3) and Rashba type semiconductor (BiTeI). In the first project, We investigate the polar instability and soft modes in electron-doped PbTiO3 using linear-response density functional calculations. Because, metallicity and ferroelectric-like polar distortion are mutually non-compatible, and their coexistence in the same system is an intriguing subject of fundamental interest in the field of structure phase transition. However, it is unclear what mechanism may extend the limit of metallicity that allows polar distortion. We find that ferroelectric instability can remarkably sustain up to an …

Structural And Electronic Properties Of Few-Layer Monochalcogenides, Brandon Joel Miller

Graduate Theses and Dissertations

This work discusses a new class of materials with novel properties that have only recently begun being studied. These materials are two-dimensional group IV-VI monochalcogenides, so named because they are formed from group IV (carbon group) and group VI (chalcogens) elements. These materials display several interesting physical properties such as ferroelasticity and ferroelectricity, and the contents within Chapters Two, Three, and Four concern a collaborative effort between theory and experiment between our group at the University of Arkansas and Dr. Kai Chang at the Max Planck Institute of Microstructure Physics in Halle, Germany in studying these properties. This thesis is …

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 …

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 …

Properties Of Multiferroic Bifeo3 From First Principles, Dovran Rahmedov

Graduate Theses and Dissertations

In this dissertation, a first-principle-based approach is developed to study magnetoelectric effect in multiferoic materials. Such approach has a significant predictive power and might serve as a guide to new experimental works. As we will discuss in the course of this work, it also gives an important insight to the underlying physics behind the experimentally observed phenomena.

We start by applying our method to investigate properties of a generic multiferroic material. We observe how magnetic susceptibility of such materials evolves with temperature and compare this evolution with the characteristic behavior of magnetic susceptibility for pure magnetic systems. Then we focus …