Pb10- xCux(PO4)6O: a Mott or charge transfer insulator in need of further doping for (super)conductivity

Liang Si; Markus Wallerberger; Andriy Smolyanyuk; Simone di Cataldo; Jan M Tomczak; Karsten Held

doi:10.1088/1361-648X/ad0673

Pb_{10- x}Cu_x(PO₄)₆O: a Mott or charge transfer insulator in need of further doping for (super)conductivity

J Phys Condens Matter. 2023 Nov 6;36(6). doi: 10.1088/1361-648X/ad0673.

Authors

Liang Si^{1

2}, Markus Wallerberger², Andriy Smolyanyuk², Simone di Cataldo², Jan M Tomczak^{2

3}, Karsten Held²

Affiliations

¹ School of Physics, Northwest University, Xi'an 710127, People's Republic of China.
² Institute of Solid State Physics, TU Wien, 1040 Wien, Vienna, Austria.
³ Department of Physics, King's College London, Strand, London WC2R 2LS, United Kingdom.

PMID: 37875139
DOI: 10.1088/1361-648X/ad0673

Abstract

We briefly review the status quo of research on the putative superconductor Pb₉Cu(PO₄)₆O also known as LK-99. Further, we provideab initioderived tight-binding parameters for a two- and five-band model, and solve these in dynamical-mean-field theory. The interaction-to-bandwidth ratio makes LK-99 a Mott or charge transfer insulator. Electron or hole doping (which is different from substituting Pb by Cu and thus differs from LK-99) is required to make it metallic and potentially superconducting.

Keywords: density functional theory; dynamical mean-field theory; high temperature superconductor; strongly correlated electron systems; superconductivtiy; tight binding method; wannier function.

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