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La₃Cu₂Sb₂O₁₂: Structure, Electronic and Phonon Properties of a Novel Layered Oxide

Authors: LI, JIA LIN;

La₃Cu₂Sb₂O₁₂: Structure, Electronic and Phonon Properties of a Novel Layered Oxide

Abstract

本研究提出了一种基于新层状铜基氧化物La₃Cu₂Sb₂O₁₂的第一性原理密度泛函理论研究。晶体结构优化和声子计算确认了其在无虚数频率的环境压力下动态稳定性。电子结构分析揭示了固有的金属行为,在费米能级以主导的Cu-3d和O-2p贡献,形成了二维导电通道。重镶原子引入低频软声子模,表明电子-声子耦合势能强。该研究提出了一种具有潜在超导特性的新型稳定氧化物材料,为未来的实验合成和验证提供理论指导。

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