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Bound states and Pb 6p orbital selectivity in orthorhombic CsPbI3 bulk crystal

L. Craco1,2, B. Oliveira1, S. S. Carara1, P. H. Z. de Arruda1, and S. Leoni3

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Phys. Rev. B 113, 115112 – Published 6 March, 2026

DOI: https://doi.org/10.1103/d6yp-lf91

Abstract

We investigate the orbital-selective electronic structure of orthorhombic CsPbI3 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-6p 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 CsPbI3 crystal, offering a framework to understand its correlated electronic state.

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Phys. Rev. B 113, 115112– Published 6 March, 2026
  • Received 27 August 2025
  • Revised 19 November 2025
  • Accepted 9 February 2026
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