DFT Insight into Conductive and Magnetic Properties of Heterostructures with BaTiO₃ Overlayer

Abstract

The ab initio calculations of a heterostructure based on the ferroelectric phase of barium titanate and dielectrics lanthanum manganese (LaMnO3) or silicon (Si) are presented. We analyze structures of BaTiO3/LaMnO3 and BaTiO3/Si interfaces, investigate magnetic properties and the impact of ferroelectric polarization. The use of ferroelectrics in the heterostructure plays a crucial role; in particular, ferroelectric polarization leads to the appearance of the conducting state at the interface and in the layers close to it. We show that defects (here, oxygen vacancies) incorporated into the system may change the electronic and magnetic properties of a system. Experimental results of magnetic susceptibility measurements for the Ba0.8Sr0.2TiO3/LaMnO3 heterostructure are also presented. It is shown that a correlation between the behavior of the ferromagnetic ordering and the resistance takes place. In addition, the ferromagnetic ordering at the interface of the heterostructure can be associated with the exchange interaction through current carriers that appear in high carrier concentration regions.

Keywords

• ferroelectric
• heterostructure
• density functional theory
• 2DEG
• silicon