We present a computational study of ${\mathrm{PbCoO}}_3$ at ambient and elevated pressure. We employ the static and dynamic treatment of local correlation in the form of density functional theory $+$ $U$ $(\mathrm{DFT}+U)$ and $+$ dynamical mean-field theory $(\mathrm{DFT}+\mathrm{DMFT})$. Our results capture the experimentally observed crystal structures and identify the unsaturated Pb $6s–\mathrm{O}$ $2p$ bonds as the driving force beyond the complex physics of ${\mathrm{PbCoO}}_3$. 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.

中文翻译：

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压力下 PbCoO3 中的价态跳跃、内部掺杂和位点选择性莫特跃迁

我们提出了一项计算研究 ${\mathrm{钴酸铅}}_3$在环境压力和高压下。我们以密度泛函理论的形式对局部相关性进行静态和动态处理$+$ $你$ $(\mathrm{离散傅立叶变换}+你)$ 和 $+$ 动态平均场理论 $(\mathrm{离散傅立叶变换}+\mathrm{DMFT})$. 我们的结果捕获了实验观察到的晶体结构并识别了不饱和铅$6秒——\mathrm{哦}$ $2p$ 键作为超越复杂物理学的驱动力 ${\mathrm{钴酸铅}}_3$. 我们提供了结构扭曲的几何分析，并讨论了它们的含义，特别是内部掺杂，它触发了具有和不具有局部矩的相之间的转变以及低压相中的位点选择性莫特转变。