Electronic Structure Studies of PbFeO3 Using Density Functional Theory Calculations

Abstract

AbstractMotivated by the numerous applications of multiferroics and spintronic materials in memory management, our research predominantly focuses on studying the electronic structure of a probable spintronic or multiferroic compound, PbFeO3. Using first principles density functional theory calculations, we attempt to find the most stable magnetic ground state structure of a novel perovskite, PbFeO3. The studies of electronic structure are decisive in finding out applications of any material as a spin manipulative substance. In addition to ground state structure calculations, we also carry out band structure and density of states calculations to visualize the different bands of Pb, Fe, and O. Multiferroics and half metallics are found to have varied applications in the field of spintronic devices as well as memory storage devices. PbFeO3 is chosen for research studies as it is a relatively new compound and is similar to a well-known Type-I multiferroic BiFeO3 and a probable spintronic material, PbMnO3.KeywordsPbFeO3MultiferroicsDensity functional theoryElectronic structureSpintronicHalf metallic