Related papers: Comment on "Origin of correlated isolated flat ban…
In this work we use first-principles density-functional theory (DFT) calculations combined with the maximally localized Wannier function tight binding Hamiltonian (MLWF-TB) and Bethe-Salpeter equation (BSE) formalism to investigate…
We demonstrate that it is possible to rationally incorporate both an isolated flat band, and the physics of zero dimensions (0D), one dimension (1D), and two dimensions (2D) in a single 2D material. Such unique electronic properties are…
Two recent preprints in the physics archive (arXiv) have called attention as they claim experimental evidence that a Cu-substituted apatite material (dubbed LK-99) exhibits superconductivity at room temperature and pressure. If this proves…
Low-energy instabilities in the hole doped cuprates include, besides short range antiferromagnetic fluctuations and superconductivity, also ubiquitous translational and rotational symmetry breakings. The overwhelming majority of…
The density functional theory calculations and tight-binding models for the copper-doped lead apatite support flat bands, which could be susceptible to the emergence of high-temperature superconductivity. We develop theory for the geometric…
An intuitive chemical perspective on the LK-99 material is outlined and supported by DFT calculations. A hidden flat Lead band that exhibits instability toward charge density wave formation is exposed. Electron transfer between Lead…
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…
The recent experimental claim of room-temperature ambient-pressure superconductivity in a Cu-doped lead-apatite (LK-99) has ignited substantial research interest in both experimental and theoretical domains. Previous density functional…
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…
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…
Recent reports of room-temperature, ambient pressure superconductivity in copper-substituted lead phosphate apatite, commonly referred to as LK99, have prompted numerous theoretical and experimental studies into its properties. As the…
We examine the origin of the formation of narrow bands in LK-99 (Pb$_{9}$Cu(PO$_4$)$_6$O) and the parent compound without the Cu doping using density functional theory calculations and model Hamiltonian studies. Explicit analytical…
Oxygen vacancies at the SnO2(110) and (101) surface and subsurface sites have been studied in the framework of density functional theory by using both all-electron Gaussian and pseudopotential plane-wave methods. The all-electron…
Motivated by the abundance of symmetry breaking states in magic-angle twisted bilayer graphene and other two-dimensional materials, we study superconducting (SC) and charge orders in two-dimensional topological flat bands in the strong…
There has been a high demand in rectifying the band gap under-estimation problem in density functional theory (DFT), while keeping the computational load at the same level as local density approximation. DFT-1/2 and shell DFT-1/2 are useful…
The hope that copper doped lead apatite Pb$_9$Cu(PO$_4$)$_6$O is a room-temperature superconductor has largely been dashed by global research efforts. Nevertheless, according to the current state of knowledge, the material has interesting…
The copper substituted Pb-apatite has attracted a great deal of attention recently, due to the claim of the observation of room temperature superconductivity. Based on LDA calculations in the literature, we propose an effective model that…
The structure of the joint phase diagram demonstrating high-$T_c$ superconductivity of copper oxides is studied on the basis of the theory of interaction-induced flat bands. Prerequisites of an associated topological rearrangement of the…
In condensed matter physics, the Kagome lattice and its inherent flat bands have attracted considerable attention for their potential to host a variety of exotic physical phenomena. Despite extensive efforts to fabricate thin films of…
In this present study, the pseudopotential plane-wave (PP-PW) pathway in the scheme of density functional theory (DFT) is utilized to investigate the various physical properties on (Ba0.82K0.18)(Bi0.53Pb0.47)O3 (BKBPO) single perovskite…