Electronic structure of the putative room-temperature superconductor Pb9Cu(PO4)6O

2023/08/01 by Liang Si, Karsten Held · 3 voices · 1 citation
Physics and Astronomy · Materials Science · #Advanced Condensed Matter Physics #Crystal Structures and Properties #Multiferroics and related materials

paper · pdf · doi:10.1103/physrevb.108.l121110

Abstract

A recent paper [Lee et al., J. Kor. Cryst. Growth Cryst. Technol. 33, 61 (2023)] provides some experimental indications that Pb_10\ensuremath-xCu_x(PO₄)₆O with x\ensuremath≈1, coined LK-99, might be a room-temperature superconductor at ambient pressure. Our density-functional theory (DFT) calculations show lattice parameters and a volume contraction with x, very similar to experiment. The DFT electronic structure shows Cu²⁺ in a 3d⁹ configuration with two flat Cu bands crossing the Fermi energy. This puts Pb₉Cu(PO₄)₆O in an ultracorrelated regime and suggests that, without doping, it is a Mott or charge-transfer insulator. If doped, such an electronic structure might support flat-band superconductivity or a correlation-enhanced electron-phonon mechanism, whereas a diamagnet without superconductivity appears to be rather at odds with our results.

Citations

• Electronic structure calculations using dynamical mean field theory

Cited by

• Electronic structure and vibrational stability of copper-substituted lead apatite LK-99

Discussions

• Electronic Structure of LK-99 [hn, 551 points, 432 comments]
• 비엔나 그룹의 시뮬레이션이 흥미로운데, 초록에 따르면 ‘해당 물질은 초전도 현상 없이 반자성을 보일 가능성이 낮다’고 한다 =_=;;; [bsky, 1 points, 0 comments]
• 🌐LK-99の電子構造 https://arxiv.org/abs/2308.00676 via Hacker News [bsky, 0 points, 0 comments]

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• Pb_10-xCu_x(PO₄)₆O: a Mott or charge transfer insulator in need of further doping for (super)conductivity
• First-principles study on the electronic structure of Pb10−Cu (PO4)6O (x = 0, 1)
• Deciphering the Enigma of Cu-Doped Lead Apatite (LK-99): Structural Insights, Electronic Properties, and Implications for Ambient-Pressure Superconductivity
• Entertaining the Possibility of RT Superconductivity in LK-99