Unveiling the Impact of Sulfur Doping on Copper-Substituted Lead Apatite: A Theoretical Study
Abstract: Room-temperature superconductivity represents a significant scientific milestone, with the initial report of LK-99, a copper-substituted lead apatite $\mathrm{Pb}{10-x}\mathrm{Cu}{x}(\mathrm{PO}{4}){6}\mathrm{O}$, offering a potential breakthrough. However, other researchers have encountered numerous challenges in replicating the original experimental results. In recent studies, Wang et al. successfully observed signs of a possible superconducting phase, such as smaller resistance and stronger diamagnetism, upon doping S into the samples. This indicates that the introduction of S is of significant importance for achieving an appropriate structure. To further investigate the role of S, we have considered the $\mathrm{Pb}{10-x}\mathrm{Cu}{x}(\mathrm{PO}{4}){6}\mathrm{S}$, systematically discussing its thermodynamic stability, as well as the influence of S on the distribution, concentration, and electronic properties of Cu. We find that $\mathrm{Pb}{10-x}\mathrm{Cu}{x}(\mathrm{PO}{4}){6}\mathrm{S}$ maintains thermodynamic stability, with S primarily influencing the distribution of Cu. The critical element dictating the electronic characteristics of the material post-synthesis is Cu, while the impact of S on the electronic properties is relatively minor. Our work provides valuable insights into the synthesis of potential apatite based room-temperature superconductors and the role of S in facilitating Cu doping.
- S. Lee, J.-H. Kim, and Y.-W. Kwon, The first room-temperature ambient-pressure superconductor (2023a), arXiv:2307.12008 [cond-mat] .
- P. K. Jain, Superionic phase transition of copper(i) sulfide and its implication for purported superconductivity of LK-99, J. Phys. Chem. C 127, 18253 (2023), arXiv:2308.05222 [cond-mat] .
- Y. Sun, K.-M. Ho, and V. Antropov, Metallization and spin fluctuations in Cu-doped lead apatite, Phys. Rev. Mater. 7, 114804 (2023).
- L. Si and K. Held, Electronic structure of the putative room-temperature superconductor Pb9Cu(PO4)6OsubscriptPb9CusubscriptsubscriptPO46O{\mathrm{Pb}}_{9}\mathrm{Cu}{({\mathrm{PO}}_{4})}_{6}\mathrm{O}roman_Pb start_POSTSUBSCRIPT 9 end_POSTSUBSCRIPT roman_Cu ( roman_PO start_POSTSUBSCRIPT 4 end_POSTSUBSCRIPT ) start_POSTSUBSCRIPT 6 end_POSTSUBSCRIPT roman_O, Phys. Rev. B 108, L121110 (2023).
- G. Kresse and J. Furthmüller, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Computational Materials Science 6, 15 (1996a).
- G. Kresse and J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B 54, 11169 (1996b).
- J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77, 3865 (1996).
- G. Logvenov, A. Gozar, and I. Bozovic, High-temperature superconductivity in a single copper-oxygen plane, Science 326, 699 (2009).
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