材料科学技术(英文版)2024，Vol.173Issue(6) ：218-224.DOI:10.1016/j.jmst.2023.08.010

First-principles calculation on the electronic structures,phonon dynamics,and electrical conductivities of Pb10(PO4)6O and Pb9Cu(PO4)6O compounds

L.Y.Hao E.G.Fu
材料科学技术(英文版)2024，Vol.173Issue(6) ：218-224.DOI:10.1016/j.jmst.2023.08.010
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First-principles calculation on the electronic structures,phonon dynamics,and electrical conductivities of Pb10(PO4)6O and Pb9Cu(PO4)6O compounds

L.Y.Hao 1E.G.Fu1
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作者信息

  • 1. State Key Laboratory of Nuclear Physics and Technology,Department of Technical Physics,School of Physics,Peking University,Beijing 100871,China
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Abstract

Superconducting materials with high critical temperature have the potential to revolutionize many fields,including military,electronic communications,and power energy.Therefore,scientists around the world have been tirelessly working with the ultimate goal of achieving high-temperature superconductivity.In 2023,a preprint by Lee et al.in South Korea claimed the discovery of ultra-high-temperature supercon-ductivity with a critical temperature of up to 423 K in Cu-doped lead-apatite(LK-99)(arXiv:2307.12008,arXiv:2307.12037),which caused a worldwide sensation and attention.Herein,the electronic structures,phonon dynamics,and electrical conductivities of LK-99 and its parent compound lead-apatite have been calculated using first-principles methods.The results show that the lead-apatite compound and the LK-99 compound are insulator and half-metal respectively.The flat band characteristic is consistent with previ-ous calculations.The electrical conductivity of the LK-99 compound shows two extreme points,and the electrical conductivity along the C-axis increases significantly after 400 K.The phonon dispersion spectra of the compounds were investigated,demonstrating their dynamic instability.

Key words

Superconductivity/LK-99/Lead-apatite/First-principles calculation

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基金项目

National Natural Science Foundation of China(11921006)

National Natural Science Foundation of China(11975034)

National Natural Science Foundation of China(11375018)

National Natural Science Foundation of China(12005048)

National Natural Science Foundation of China(12335017)

National Natural Science Foundation of China(U20B2025)

National Natural Science Foundation of China(U21B2082)

Beijing Municipal Natural Science Foundation(1222023)

Shenzhen Science and Technology Program(RCYK20210609103904028)

Highperformance Computing Platform of Peking University()

Science Fund for Creative Research Groups of NSFC()

Ion Beam Materials Laboratory(IBML)at Peking University()

出版年

2024
材料科学技术(英文版)
中国金属学会 中国材料研究学会 中国科学院金属研究所

材料科学技术(英文版)

CSTPCD
影响因子：0.657
ISSN：1005-0302
参考文献量42
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