Related papers: Electronic structure and minimal models for flat a…
Silicon oxide can be formed in a crystalline form, when prepared on a metallic substrate. It is a candidate support catalyst and possibly the ultimately-thin version of a dielectric host material for two-dimensional materials (2D) and…
In the 35 years since the discovery of cuprate superconductors, we have not yet reached a unified understanding of their properties, including their material dependence of the superconducting transition temperature $T_{\text{c}}$. The…
The electronic structure of crystalline CdTe, CdO, $\alpha$-TeO$_2$, CdTeO$_3$ and Cd$_3$TeO$_6$ is studied by means of first principles calculations. The band structure, total and partial density of states, and charge densities are…
One important yet exceedingly rare property of the cuprate high-temperature superconductors is the presence of a single correlated $d$ band in the low-energy spectrum, leading to the one-band Hubbard model as the minimal description. In…
Recent electronic structure calculations for the prototypical lowdimensional cuprate compounds CaCuO2 ans SrCuO2 performed by Wu et. al. (J. Phys.: Condens. Matter v. 11 p.4637 (1999))are critically reconsidered, applying high precision…
The band structure, density of states, and the Fermi surface of a recently discovered superconductor, oxygen-deficient tungsten oxide WO$_{2.9}$ that is equivalent to W$_{20}$O$_{58}$, studied within the density functional theory (DFT) in…
The recent discovery of ambient-pressure superconductivity in thin-film bilayer nickelates opens new possibilities for investigating electronic structures in this new class of high-transition temperature $T_C$ superconductors. Here, we…
The interface electronic structure of correlated LaTiO$_3$/SrTiO$_3$ superlattices is investigated by means of the charge self-consistent combination of the local density approximation (LDA) to density functional theory (DFT) with dynamical…
In this review, we present recent works on materials whose common point is the presence of electronic bands of very low dispersion, called "flat bands", which are due to specific atomic order effects without electron interactions. These…
We investigate the electronic and structural properties of CuO, which shows significant deviations from the trends obeyed by other transition-metal monoxides. Using an extended Hubbard corrective functional, we uncover an orbitally ordered…
The prominent role of electron-electron interactions in two-dimensional (2D) materials versus three-dimensional (3D) ones is at the origin of the great variety of fermionic correlated states reported in the literature. In this respect,…
Landau's quasiparticle formalism is generalized to describe a wide class of strongly correlated Fermi systems, in addition to conventional Fermi liquids. This class includes (i) so-called marginal exemplars and (ii) systems that harbor…
The minimal ingredients to explain the essential physics of layered copper-oxide (cuprates= materials remains heavily debated. Effective low energy single-band models of the copper-oxygen orbitals are widely used because there exists no…
Li2Pd3B is known to be superconducting, while the isotypical Li2Pt3B compound is not. Electronic structures of Li2Pd3B and Li2Pt3B have been calculated in order to obtain an insight into this surprising difference, through an analysis of…
Using the hybrid exchange-correlation functional within the density-functional theory, we have systematically investigated the structural and electronic properties of MO (M = Be, Mg, Ca, Sr, Ba, Zn, Cd) in binary rocksalt (B1), zincblende…
Recent discovery of correlated electronic phases in twisted heterostructures raised a surge of interests in studying models and materials with flat bands where the electronic excitations are nearly dispersionless in momentum space. As such,…
Motivated by recent experiments realizing correlated phenomena and superconductivity in 2D van der Waals devices, we consider the general problem of whether correlation effects may be enhanced by modifying band structure while keeping a…
Stacking geometry in multilayer graphene (MLG) provides an interesting degree of freedom to engineer its electronic structure near the Fermi level, wherein the linear bands in single layer graphene could retain or evolve into parabolic or…
Kagome metals offer a unique platform for investigating robust electron-correlation effects because of their lattice geometry, flat bands and multi-orbital nature. In the cases with active flat bands, recent theoretical studies have pointed…
Surfaces are at the frontier of every known solid. They provide versatile supports for functional nanostructures and mediate essential physicochemical processes. Being intimately related with 2D materials, interfaces and atomically thin…