Bound states and Pb 6 p orbital selectivity in orthorhombic CsPbI 3 bulk crystal

We investigate the orbital-selective electronic structure of orthorhombic CsPbI 3 bulk perovskite using density functional theory combined with dynamical mean-field theory. By considering realistic values of the on-site Coulomb repulsion and spin–orbit coupling, we reveal characteristic features in the spectral functions of the active Pb- 6 p orbitals, including the formation of spin–orbit–induced low-energy bound states. Our results further demonstrate that electron doping drives a substantial reconstruction of the electronic structure, leading to Pb-orbital selectivity. These findings provide microscopic insights into the interplay between electronic plus spin–orbit interactions and doping in orthorhombic CsPbI 3 crystal, offering a framework to understand its correlated electronic state.