Ab initio investigation of Bi/BaTiO₃ and Bi/PbTiO₃ heterostructures for spintronic applications

Abstract

In this work, by means of density functional theory we investigated Bi/BaTiO₃ and Bi/PbTiO₃ film heterostructures, which were expected to have spin-orbit splitting of the Rashba type. Due to the electron density gradient at the interfaces in these heterostructures, a current vortex arose associated with the electron spins. Structural and electronic properties of these systems are presented, in particular, band structures were calculated considering the spin-orbit interaction, and the values of the Rashba parameters characterizing the values of the spin-orbit splitting were extracted. An impact of interfacial contact layers and ferroelectric polarization onto the Rashba parameter values is analyzed.

Keywords:

• Ab initio calculation
• heterostructure
• ferroelectric
• Rashba splitting

Additional information

Funding

Calculations were supported by the Kazan Federal University Strategic Academic Leadership Program (Priority-2030) within the Laboratory of Computer design of new materials and machine learning.