<div class="csl-bib-body">
<div class="csl-entry">Si, L., & Held, K. (2023). Electronic structure of the putative room-temperature superconductor Pb₉Cu(PO₄)₆O. <i>Physical Review B</i>, <i>108</i>(12), Article L121110. https://doi.org/10.1103/PhysRevB.108.L121110</div>
</div>
-
dc.identifier.issn
2469-9950
-
dc.identifier.uri
http://hdl.handle.net/20.500.12708/191115
-
dc.description.abstract
A recent paper [ Lee , J. Kor. Cryst. Growth Cryst. Technol. 33, 61 (2023)10.6111/JKCGCT.2023.33.2.061 ] provides some experimental indications that Formula Presented with Formula Presented, 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 Formula Presented, very similar to experiment. The DFT electronic structure shows Formula Presented in a Formula Presented configuration with two flat Cu bands crossing the Fermi energy. This puts Formula Presented 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.
en
dc.description.sponsorship
FWF - Österr. Wissenschaftsfonds
-
dc.description.sponsorship
FWF - Österr. Wissenschaftsfonds
-
dc.description.sponsorship
FWF - Österr. Wissenschaftsfonds
-
dc.description.sponsorship
FWF - Österr. Wissenschaftsfonds
-
dc.language.iso
en
-
dc.publisher
AMER PHYSICAL SOC
-
dc.relation.ispartof
Physical Review B
-
dc.subject
strongly correlated electron systems
en
dc.subject
superconductivity
en
dc.title
Electronic structure of the putative room-temperature superconductor Pb₉Cu(PO₄)₆O