Physics Commons^™

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 …