Predictions of Spin and Chiral Spectroscopic Signatures
- We leverage direct calculations of orbital angular momentum and quadrupole matrix element calculations in density-functional theory (DFT) and Wannier interpolation to calculate Circular Dichroism in complex materials.
- We develop tools to evaluate the degree of chirality of solid state systems and characterize its relation to spectroscopic signatures.
- We develop real-time density matrix dynamics with circular (linear)-polarized light excitation, electron-phonon scattering, electron-hole recombination to simulate nonlinear photocurrents at the steady state, well beyond relaxation time approximation. This is so called “circular-photogalvanic effect”, an effective way to characterize Rashba and gyrotropic systems.
- We develop tools to simulate transport coefficients, such as spin/orbital Hall effects, spin polarization in chiral induced spin selectivity at presence of explicit scatterings.