Chiral Perovskites and Disorder-Induced Spin Selectivity in Spin-Orbit Coupled Systems: A NEGF-DFT Approach

In this talk, we present an implementation of the Non-Equilibrium Green’s Functions (NEGF) formalism for calculating transport across two- and three-dimensional materials. This implementation is based on the Density Functional Theory (DFT) Hamiltonian directly obtained from the CRYSTAL23 code for a periodic system , and allow us to resolve transport for both spin and reciprocal vectors in directions perpendicular to the transport. This enables the reciprocal space visualization of both spin-charge interconversion phenomena such as the spin Hall effect and the Rashba-Edelstein effect in non-magnetic materials with spin-orbit coupling (SOC). In particular, we present a study of the spin-transport properties of novel chiral perovskites.

We also explore the disorder-induced spin selectivity (DISS) effect (a relative of the CISS effect), which generally arises as a consequence of SOC where certain spatial symmetries are reduced or absent. Disorder is generically associated with the breaking of spatial symmetries and we investigate the appearance of DISS in otherwise symmetric systems such as nanocontacts or bulk materials. For this we make use of our code ANT.Gaussian and our new implementation for crystals.