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First-principles study on the electronic structure of Pb_(10−x)Cu_(x)(PO_(4))_(6)O(x=0,1)

Journal of Materials Science & Technology 2024年第4期171卷 66-70页

作者： Junwen Lai Jiangxu Li Peitao Liu Yan Sun Xing-Qiu Chen Shenyang National Laboratory for Materials Science Institute of Metal ResearchChinese Academy of SciencesShenyang 110016China School of Materials Science and Engineering University of Science and Technology of ChinaShenyang 110016China

Recently,Lee et *** the experimental discovery of room-temperature ambient-pressure super-conductivity in a Cu-doped lead-apatite(LK-99)(arXiv:2307.12008,arXiv:2307.12037).Remarkably,the claimed superconductivity can persist up to 400 K at ambient *** the experimental im-plication,the electronic structure of LK-99 has not yet been ***,we investigate the electronic structures of LK-99 and its parent compound using first-principles calculations,aiming to elucidate the doping effects of *** results reveal that the parent compound Pb_(10)(PO_(4))_(6)O is an insulator,while Cu doping induces an insulator-metal transition and thus volume *** band structures of LK-99 around the Fermi level are featured by a half-filled flat band and a fully-occupied flat *** two very flat bands arise from both the 2p orbitals of 1/4-occupied O atoms and the hybridization of the 3d orbitals of Cu with the 2p orbitals of its nearest-neighboring O ***,we observe four van Hove singularities on these two flat ***,we show that the flat band structures can be tuned by including electronic correlation effects or by doping different *** find that among the considered doping elements(Ni,Cu,Zn,Ag,and Au),both Ni and Zn doping result in the gap opening,whereas Au exhibits doping effects more similar to Cu than *** work establishes a foundation for fu-ture studies to investigate the role of unique electronic structures of LK-99 in its claimed superconducting properties.

关键词： First-principles calculations Density functional theory electronic structur e Superconductivity Flat bands Strongly correlated electrons

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Analysis of electronic structure and thermodynamic properties of(Mg,Fe)O at high temperature and high pressure

Analysis of electronic structure and thermodynamic propertie...

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第十八届中国高压科学学术会议

作者：於造林何开华中国地质大学

The electronic structure and thermodynamic properties of periclase and ferropericlase are studied by means of first principle at relevant pressures(23-135GPa).For electronic structure,the band gap of periclase and the condition of spin crossover of ferropericalse are studied with different exchange-correlation functional(LDA:Local Density Approximate;GGA:General Gradient Approximate;hybrid functional HSE06).For periclase,the results of HSE06 are much closer to experiment date than that of LDA and ***,the ferropericlase shows half-metal property at low pressure,but it turns to be metal property at high *** also calculated the *** the quasi-harmonic Debye model,we obtained the phonon dispersion curves,the relationship of volume on temperature,and the thermal expansivity at different *** focus more on the effect of spin transition and the density of Fe to thermal expansivity and isothermal bulk modulus.

关键词： electronic structur thermodynamic properties ferropericlase half-metal thermal expansivity

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