Condensed Matter Seminar: First-principles computational study of materials: application to the discovery of new ferroelectric phases of bismuth manganite

Abstract:

In this talk I will start by doing a general introduction to the computational study of materials from first-principles. I will review in particular how density-functional theory calculations have become the most used method to learn about the macroscopic properties of materials by solving an approximation to the quantum-mechanical equations that their electrons follow. I will then go over examples of the work done in my group at the Department of Materials Science and Engineering. These include recent work in which we predict that a well-known ferromagnetic paraelectric, bismuth manganite, should become an antiferromagnetic ferroelectric when grown as an epitaxial film under the right substrates. We also predict that its band gap should be lower than for typical ferroelectric oxides, opening the door to possible applications in photovoltaics. More details about our work on bismuth manganite can be found in Physical Review B 91, 184113 (2015).
 

Seminar Organizer: Prof. Shimshon Barad