Related papers: DFT+U+V Study of Magnetic Ordering in Single-Layer…

A large class of correlated quantum materials feature strong Hund's coupling. Yet cold-atom quantum simulators have so far focused primarily on single-orbital Fermi-Hubbard systems near a Mott insulator. Here we show that repulsively…

Employing a combination of first-principles calculations and low-energy effective models, we present a comprehensive investigation on the electronic structure of Pb$_{10}$(PO$_{4}$)$_{6}$O$_{4}$, which exhibits remarkable…

The discovery of a charge density wave in FeGe extends the discussion of the nature of charge order in kagome metals to a magnetic compound. Motivated by this observation, we combine density functional theory (DFT) and…

Silicon-based two-dimensional (2D) materials, including well-known silicene, have garnered considerable attention due to their potential in advanced electronic and optoelectronic applications. Here, we introduce a novel 2D silicon variant,…

Density functional calculations are used to investigate the electronic structure of two-dimensional 5d tantalum carbides with honeycomb-like lattice structures. We focus on changes in the low-energy bands near the Fermi level with…

The origin of the quasi two-dimensional behavior of PdCoO2 and PtCoO2 is investigated by means of electronic structure calculations. They are performed using density functional theory in the generalized gradient approximation as well as the…

We showcase the advantages of orbital-free density-potential functional theory (DPFT), a more flexible variant of Hohenberg-Kohn density functional theory. DPFT resolves the usual trouble with the gradient-expanded kinetic energy functional…

It is known from density functional theory (DFT) calculations that RhSi has a multifold degenerate Dirac point at the Fermi energy, with the dominant states in the low-energy region displaying mostly Rh $d$ character. Using DFT+U, we…

Theoretical quest of flat-band tight-binding models usually relies on lattice structures on which electrons reside. Typical examples of candidate lattice structures include the Lieb-type lattices and the line graphs. Meanwhile, there can be…

We present a detailed quantum oscillatory study on the Dirac type-II semimetallic candidates PdTe$_{2}$ and PtTe$_{2}$ \emph{via} the temperature and the angular dependence of the de Haas-van Alphen (dHvA) and Shubnikov-de Haas (SdH)…

We propose an exact analytical decimation transformation scheme to explore the fascinating coexistence of flat bands and Dirac fermions in three-dimensional coupled kagome systems. Our method allows coarse-graining of the parameter space…

The quasi-one-dimensional spin ladder compounds, BaFe$_2$S$_3$ and BaFe$_2$Se$_3$, are investigated by infrared spectroscopy and density functional theory (DFT) calculations. We observe strong anisotropic electronic properties and an…

Topological superconductors should be able to provide essential ingredients for quantum computing, but are very challenging to realize. Spin-orbit interaction in iron-based superconductors opens the energy gap between the $p$-states of…

Density functional theory (DFT) approaches have been ubiquitously used to predict topological order and non-trivial band crossings in real materials, like Dirac, Weyl semimetals and so on. However, use of less accurate exchange-correlation…

The claims that a copper-substituted lead apatite, denoted as CuPb$_9$(PO$_4$)$_6$OH$_2$, could be a room-temperature superconductor have led to an intense research activity. While other research groups did not confirm these claims, and the…

Interplay of crystal symmetry, strong spin$-$orbit coupling (SOC), and many-body interactions in low dimensional materials provides a fertile ground for the discovery of unconventional electronic and magnetic properties and versatile…

We show that the cubic compound PtBi2, is a topological semimetal hosting a sixfold band touching point in close proximity to the Fermi level. Using angle-resolved photoemission spectroscopy, we map the bandstructure of the system, which is…

We investigate the role of long-range Coulomb interactions in $M$-valley moir\'es using the self-consistent Hartree-Fock approximation. This platform was recently proposed [Nature 643, 376 (2025) and arXiv:2411.18828 (2024)] as a new class…

Dirac semi-metal with magnetic atoms as constituents delivers an interesting platform to investigate the interplay of Fermi surface (FS) topology, electron correlation, and magnetism. One such family of semi-metal is YbMn$Pn_2$ ($Pn$ = Sb,…

The band inversions that generate the topologically non-trivial band gaps of topological insulators and the isolated Dirac touching points of three-dimensional Dirac semimetals generally arise from the crossings of electronic states derived…