Abstract
We present a computational study of at ambient and elevated pressure. We employ the static and dynamic treatment of local correlation in the form of density functional theory and dynamical mean-field theory . Our results capture the experimentally observed crystal structures and identify the unsaturated Pb bonds as the driving force beyond the complex physics of . We provide a geometrical analysis of the structural distortions and we discuss their implications, in particular the internal doping, which triggers a transition between phases with and without local moments and a site-selective Mott transition in the low-pressure phase.
- Received 19 August 2021
- Accepted 16 November 2021
DOI:https://doi.org/10.1103/PhysRevB.104.235101
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