Pb<sub>9</sub>Cu(PO<sub>4</sub>)<sub>6</sub>O is a charge-transfer semiconductor

Author(s)
Lorenzo Celiberti, Lorenzo Varrassi, Cesare Franchini
Abstract

By means of density functional theory and constrained random phase approximation we analyze the band structure of Pb9Cu(PO4)6O (named LK-99). Our data show that the lead-phosphate apatite LK-99 in the proposed Cu-doped structure is a semiconductor with a predominant charge-transfer nature, a result incompatible with a superconducting behavior. In order to understand the interesting electronic and magnetic properties of this compound, it will be necessary to study the actual response to doping, the possibility of alternative structural and stoichiometric (dis)order, and to clarify the magnetic interactions as well as their impact on the electronic structure.

Organisation(s)
Computational Materials Physics
External organisation(s)
University of Bologna
Journal
Physical Review B
Volume
108
No. of pages
4
ISSN
2469-9950
DOI
https://doi.org/10.1103/PhysRevB.108.L201117
Publication date
08-2023
Peer reviewed
Yes
Austrian Fields of Science 2012
103015 Condensed matter
Keywords
ASJC Scopus subject areas
Electronic, Optical and Magnetic Materials, Condensed Matter Physics
Portal url
https://ucris.univie.ac.at/portal/en/publications/pb9cupo46o-is-a-chargetransfer-semiconductor(b132a4bd-fd1d-4f7b-a4d3-d80e6ed3a744).html