Rashba-like spin-orbit interaction and spin texture at the KTaO3(001) surface from DFT calculations

Abstract

Rashba-like spin-orbit interaction at oxide heterostructures emerges as a much sought-after feature in the context of oxide spintronics and spin-orbitronics. ${\mathrm{KTaO}}_{3}$ (KTO) is one of the best substrates available for the purpose, owing to its strong spin-orbit interaction and alternating $+1|\ensuremath{-}1$ charged layers along the (001) direction. Employing first-principles calculations within density functional theory (DFT) and proposing a possible electrostatic model for charge transfer to the surfaces of KTO slabs, we comprehensively analyze Rashba-like spin-orbit interaction with the help of three-dimensional (3D) band dispersion, isoenergetic contours, and projected spin textures -- all directly obtained from our DFT calculations -- in a thin insulating slab and a conducting thick slab of KTO. Our results reveal reasonably strong linear Rashba interaction with no signature of Dresselhaus or higher order Rashba interactions in the systems considered here. The rigorous analysis presented here may be crucial for future developments in oxide spintronics.