Valence skipping, internal doping and site-selective Mott transition in PbCoO${}_3$ under pressure

Abstract

We present a computational study of PbCoO${}_3$ at ambient and elevated pressure. We employ the static and dynamic treatment of local correlation in form of density functional theory + $U$ (DFT+$U$) and + dynamical mean-field theory (DFT+DMFT). Our results capture the experimentally observed crystal structures and identify the unsaturated Pb $6s$ - O $2p$ bonds as the driving force beyond the complex physics of PbCoO${}_3$. We provide a geometrical analysis of the structural distortions and we discuss their implications, in particular, the internal doping, which triggers transition between phases with and without local moments and a site selective Mott transition in the low-pressure phase.

References in corpus (24)

• Colossal Magnetoresistant Materials: The Key Role of Phase Separation
• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Maximally-localized Wannier functions for entangled energy bands
• A continuous-time solver for quantum impurity models
• Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions
• Unfolding first-principles band structures
• Site-selective Mott transition in rare earth nickelates
• Charge disproportionation without charge transfer in the rare-earth nickelates as a possible mechanism for the metal-insulator transition
• Orthogonal Polynomial Representation of Imaginary-Time Green's Functions
• Bond disproportionation and dynamical charge fluctuations in the perovskite rare earth nickelates
• Double Counting in LDA+DMFT - The Example of NiO
• Improved Estimators for the Self-Energy and Vertex Function in Hybridization Expansion Continuous-Time Quantum Monte Carlo Simulations
• Spin state transition and covalent bonding in LaCoO3
• Computing total energies in complex materials using charge self-consistent DFT+DMFT
• Spin-state polaron in lightly hole-doped LaCoO_3
• Metal-insulator transition and the Pr${}^{3+}$/Pr${}^{4+}$ valence shift in (Pr${}_{1-y}$Y${}_y$)${}_{0.7}$Ca${}_{0.3}$CoO${}_3$
• Excitonic condensation of strongly correlated electrons: the case of Pr${}_{0.5}$Ca${}_{0.5}$CoO${}_3$
• Temperature dependent correlations in covalent insulators
• Phase separation in doped systems with spin-state transitions
• Phase transition in Pr0.5Ca0.5CoO3 and related cobaltites
• Theory of Valence Transition in BiNiO${}_3$
• Hybridization-switching induced Mott transition in ABO${}_3$ perovskites
• Doping Induced Spin State Transition in LaCoO3: Dynamical Mean-Field Study
• Electronic Structure Calculations with LDA+DMFT

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• Metal-insulator transition and local-moment collapse in negative charge-transfer CaFeO${}_3$ under pressure
• Mechanism of intermetallic charge transfer and bond disproportionation in BiNiO${}_3$ and PbNiO${}_3$ revealed by hard x-ray photoemission spectroscopy
• Metal-insulator transition in CaCu${}_3$Fe${}_4$O${}_{12}$