Related papers: Robust Orbital-Selective Flat Bands in Transition-…
Electronic flat bands have localized Wannier-like orbitals as zero modes. In the Lieb or the kagome models, the localized orbitals satisfy a topological condition that entails two non-contractible loop eigenstates along $x/y$-axis in real…
Solid solubility (SS) is one of the most important features of alloys, which is usually difficult to be largely tuned in the entire alloy concentrations by external approaches. Some alloys that were supposed to have promising physical…
Titanium dioxide (TiO2) is a wide band gap semiconducting material which is promising for photocatalysis. Here we present first-principles calculations to study the pressure dependence of structural and electronic properties of two TiO2…
The ability to reversibly toggle between two distinct states in a non-volatile method is important for information storage applications. Such devices have been realized for phase-change materials, which utilizes local heating methods to…
In this paper we investigate the electronic and superconducting properties in nickelate compounds of NiO2 through Perturbative Density Functional Theory (P-DFT) and multi-band BCS theory. We consider three different cases of study (i) the…
Topological flat bands, such as the band in twisted bilayer graphene, are becoming a promising platform to study topics such as correlation physics, superconductivity, and transport. In this work, we introduce a generic approach to…
Monolayer transition metal dichalcogenides $MX_2$ ($M$ = Mo,W and $X$ = Te, Se, S) in 1T' structure were predicted to be quantum spin Hall insulators based on first-principles calculations, which were quickly confirmed by multiple…
The interaction of atomic orbitals at the interface of perovskite oxide heterostructures has been investigated for its profound impact on the band structures and electronic properties, giving rise to unique electronic states and a variety…
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…
Two-dimensional atomic crystals can radically change their properties in response to external influences such as substrate orientation or strain, resulting in essentially new materials in terms of the electronic structure. A striking…
It has recently been shown that quantum-confined states can appear in epitaxially grown van der Waals material heterobilayers without a rotational misalignment ($\theta=0^\circ$), associated with flat bands in the Brillouin zone of the…
Electronic flat bands in momentum space, arising from strong localization of electrons in real space, are an ideal stage to realize strong correlation phenomena. In certain lattices with built-in geometrical frustration, electronic…
In optoelectronics, achieving electrical reconfigurability is crucial as it enables the encoding, decoding, manipulating, and processing of information carried by light. In recent years, two-dimensional van der Waals (2-D vdW) materials…
Flat bands have attracted considerable interest in condensed matter physics because they provide a fertile platform for realizing strongly correlated and topological quantum phases. To date, however, most studies have focused on flat bands…
Anisotropic van der Waals (vdW) materials exhibit direction-dependent optical and electronic properties, making them valuable for tailoring directional light-matter interactions. Rhenium disulfide (ReS$_2$) stands out for its strong…
The increased ability to engineer two-dimensional (2D) systems, either using materials, photonic lattices, or cold atoms, has led to the search for 2D structures with interesting properties. One such property is the presence of flat bands.…
The electronic band structures along with Fermi surface, anisotropy, Vickers hardness, analysis of Mulliken populations, optical and thermodynamic properties were studied for the first time. The optimized unit cell parameters are compared…
Recent angle-resolved photoemission measurements on La$_3$Ni$_2$O$_7$ have challenged the density-functional-theory-based picture of three Fermi surfaces by revealing that the $d_{z^2}$-derived $\gamma$ band can reside below the Fermi…
Using density functional theory calculations, many researchers have predicted that various tungsten-nitride compounds WN$_x$ ($x$ > 1) will be "ultra-compressible" or "superhard", $i.e.$ as hard as or harder than diamond. These compounds…
We employ first principles density-functional theory (DFT) and the Bethe-Salpeter equation (BSE) in the framework of tight-binding based maximally localized Wannier functions (MLWF-TB) model to investigate the electronic and optical…