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中国物理学会期刊

La3Ni2O7常压下的关联电子特性

Correlated Electronic Properties of La3Ni2O7 at Ambient Pressure

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  • 近年来新发现的RP型双层镧镍氧化物La3Ni2O7在加压下的超导转变引起了广泛关注,尤其是加压效应。为了进一步理解其常压下的关联电子特性,我们通过密度泛函理论计算结合瓦尼尔轨道投影方法,构造了一个包含镍的3dz2,3dx2-y2轨道与氧的2p轨道的十一轨道有效紧束缚模型,并在此基础上运用团簇动力学平均场理论进行研究。我们的计算结果表明了La3Ni2O7在常压下为的费米液体相,并揭示了一个显著的dz2轨道层间关联。局域杂质格林函数显示dz2轨道成键态明显不同于其它成键、反键态,并表明其能级主要集中于费米面靠下。进一步谱函数分析显示了态密度在费米面处存在一谷状结构,与电阻实验测得的弱绝缘性相符,同时该谷状结构的上峰主要源于Γ点附近的准粒子色散,下峰则源于Γ - X段的平带。最后我们还研究了相互作用的影响。本文的研究加深对La3Ni2O7常压的关联电子特性的认识,并有助于理解其超导电性。

    The newly discovered Ruddlesden-Popper (RP)-type bilayer lanthanum nickel oxide La3Ni2O7 has emerged as a pivotal candidate in high-temperature superconductivity research, following copper-based and iron-based superconductors. Its superconducting transition temperature reaching 80 K under high pressure has sparked intense interest, yet the correlated electronic properties under ambient pressure—an essential foundation for elucidating the superconducting mechanism—remain insuffciently understood. To address this gap, we systematically investigate the electronic structure and correlation effects of ambientpressure La3Ni2O7 using a combined theoretical approach.

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