Heterostructure: A First-Principles Based Study*

In past decades, design of novel multi-functional materials and heterostructures has gained much interest in the scientific community for their applications in developing interface-based magnetoelectric and information-storage devices. However, the science behind atomistic mechanisms of magnetoelectric coupling, and charge-controlled electronic phenomena are yet to be determined. With an aim to solidify the theoretical understanding of these multiferroic properties, we have studied electronic and magnetic properties of bulk systems such as
Bi_1-xM_xFeO₃(M=La,Sr) and BiFeO₃/La_1-xSr_xMnO₃ using density functional theory. In bulk systems, the functional properties are driven by presence of lone pairs and d electrons whereas charge-controlled electronic phenomena is responsible for functionalities in hetereostructures which is observed here using first-principles simulations.