相关论文: Symmetry breaking induced insulating electronic st…

A recent paper [Lee {\em et al.}, J. Korean Cryt. Growth Cryst. Techn. {\bf 33}, 61 (2023)] provides some experimental indications that Pb$_{10-x}$Cu$_x$(PO$_4$)$_6$O with $x\approx 1$, coined LK-99, might be a room-temperature…

Based on DFT calculations, we present the basic electronic structure of CuPb9(PO4)6O (Cu-doped lead apatite, LK-99), in two scenarios: (1) where the structure is constrained to the P3 symmetry and (2) where no symmetry is imposed. At the…

Recently, above-room temperature superconductivity was reported in the Cu doped lead apatite Pb$_{10-x}$Cu$_x$(PO4)$_6$O, dubbed LK-99. By relaxing the structure with Cu substitution, we derive a four-band low-energy model with two 3/4…

LK-99, with chemical formula Pb$_{10-x}$Cu$_x$(PO4)$_6$O, was recently reported to be a room-temperature superconductor. While this claim has met with little support in a flurry of ensuing work, a variety of calculations (mostly based on…

The recent report of superconductivity in the Cu-doped PbPO compound stimulates the extensive researches on its physical properties. Herein, the detailed atomic and electronic structures of this compound are investigated, which are the…

Recently, Cu-substituted lead apatite LK-99 was reported to have room-temperature ambient-pressure superconductivity. Here we utilize density functional theory (DFT) total energy and harmonic phonon calculations to investigate the…

The pursuit of room-temperature ambient-pressure superconductivity in novel materials has sparked interest, with recent reports suggesting such properties in Cu-substituted lead apatite, known as LK-99. However, these claims lack…

Ordinary band structure calculations of quantum materials often incorrectly predicted metallic, instead of insulating electronic structure, motivating Mott-Hubbard strong electron correlation as a gapping mechanism. More recently, allowing…

We present results of the first investigations on the correlated nature of electronic states that cross the Fermi level in Pb$_9$Cu(PO$_4$)$_6$O aka LK-99 obtained within the DFT + DMFT approach. Coulomb correlations between Cu-$d$…

Recently, Lee et al. reported the experimental discovery of room-temperature ambient-pressure superconductivity in a Cu-doped lead-apatite (LK-99) (arXiv:2307.12008, arXiv:2307.12037). Remarkably, the superconductivity persists up to 400 K…

We develop a DFT screening procedure for copper-substituted lead apatites of the composition Pb$_9$Cu(XO$_4$)$_6$Y that enforces three design rules: thermodynamic stability, Cu site preference, and symmetry robustness of the near-Fermi…

In the paper, PRB {\bf 77}, 085118 (2008), the authors conclude that the observation of Ti-doping induced half-metallicity in SrRu$_{1-x}$TI$_x$O$_3$ within the limit of local density approximations is not valid as the experimental results…

Material scientists and condensed matter physicists have long been divided on the issue of choosing the conceptual framework for explaining why open-shell transition-metal oxides tend to be insulators, whereas otherwise successful theories…

We study the correlated electronic structure and local spin behaviour of the copper-substituted lead-vanadium bromine apatite Pb$_9$Cu(VO$_4$)$_6$Br$_2$ using DFT+DMFT with a two-orbital Cu-centred low-energy model. Simulations are done for…

Utilizing a combination of dynamical mean field theory and density functional theory (DMFT/DFT), it has been theoretically proposed that PuB$_6$ is a strongly correlated topological insulator characterized by nontrivial $\mathbf{Z}_{2}$…

The filling-controlled metal-insulator transition (MIT) in a two-dimensional Mott-Hubbard system La1.17-xPbxVS3.17 has been studied by photoemission spectroscopy. With Pb substitution x, chemical potential mu abruptly jumps by ~ 0.07 eV…

The copper substituted lead oxyapatite, Pb$_{10-x}$Cu$_{x}$(PO$_{3.92(4)}$)$_{6}$O$_{0.96(3)}$ (x=0.94(6)) was studied using neutron and x-ray diffraction and neutron spectroscopy techniques. The crystal structure of the main phase of our…

The flurry of theoretical and experimental studies following the report of room-temperature superconductivity at ambient pressure in Cu-substituted lead apatite Cu$_x$Pb$_{10-x}$(PO$_4$)$_6$O (`LK99') have explored whether and how this…

The defining characteristic of hole-doped cuprates is $d$-wave high temperature superconductivity. However, intense theoretical interest is now focused on whether a pair density wave state (PDW) could coexist with cuprate superconductivity…

The reports of room-temperature superconductivity in Cu-doped Pb-apatite draw intense interests and debates. Herein, based on the density functional theory, we show that the Cu-insertion in Pb-apatite is thermodynamically stable and further…