高压金属CsPbI3中铯参与的电子转移和电子-电子相互作用
Cesium-involved electron transfer and electron-electron interaction in high-pressure metallic CsPbI3
摘要：
电子-声子耦合被认为支配卤化物钙钛矿和相关相中的载流子输运。在这里，我们表明，电子-电子相互作用在低温下的压缩CsPbI 3的电输运中起着直接和突出的作用，并呈现费米液体（FL）的行为。通过将δ-CsPbI 3压缩到80 GPa，发生绝缘体到金属的转变，伴随着从一维（1D）Pnma（δ）相到3D Pmn 21（ε）相的缓慢结构转变的完成。CsPbI 3在进入金属ε相后观察到偏离FL行为，其在186 GPa下逐渐演变成FL样状态。第一性原理密度泛函理论计算表明，电子-电子耦合的增强与Cs参与的电子转移和高压ε相5d态占据的突然增加有关.我们的研究提出了一个很有前途的策略，用于调整卤化物钙钛矿中的电子相互作用，以实现有趣的电子状态。
英文摘要：
Electron-phonon coupling was believed to govern the carrier transport in halide perovskites and related phases. Here we demonstrate that electron-electron interaction plays a direct and prominent role in the low-temperature electrical transport of compressed CsPbI3 and renders Fermi liquid (FL)-like behavior. By compressing δ-CsPbI3 to 80 GPa, an insulator-to-metal transition occurs, concomitant with the completion of a sluggish structural transition from the one-dimensional (1D) Pnma (δ) phase to a 3D Pmn21 (ε) phase. Deviation from FL behavior is observed in CsPbI3 upon entering the metallic ε phase, which progressively evolves into a FL-like state at 186 GPa. First-principles density functional theory calculations reveal that the enhanced electron-electron coupling is related to the Cs-involved electron transfer and sudden increase of the 5d state occupation of the high-pressure ε phase. Our study presents a promising strategy for tuning the electronic interaction in halide perovskites for realizing intriguing electronic states.
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