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

Craco, L., Oliveira, B., Carara, S. S., de Arruda, P. H. Z. and Leoni, S. ORCID: https://orcid.org/0000-0003-4078-1000 2026. Bound states and Pb 6 p orbital selectivity in orthorhombic CsPbI 3 bulk crystal. Physical Review B 113 (11) , 115112. 10.1103/d6yp-lf91

PDF - Published Version Download (1MB)

Abstract

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.

Item Type:	Article
Date Type:	Published Online
Status:	Published
Schools:	Schools > Chemistry
Additional Information:	License information from Publisher: LICENSE 1: URL: https://creativecommons.org/licenses/by/4.0/, Start Date: 2026-03-06
Publisher:	American Physical Society
ISSN:	2469-9950
Date of First Compliant Deposit:	16 March 2026
Date of Acceptance:	9 February 2026
Last Modified:	16 Mar 2026 10:15
URI:	https://orca.cardiff.ac.uk/id/eprint/185749

Actions (repository staff only)

Edit Item