Related papers: Atomic structures and electronic correlation of mo…
Vanadium dioxide, VO2, and its metal-insulator transition at T=340K continues to receive considerable interest. The question whether the physics of the insulating low-temperature phase is dominated by the Mott or the Peierls scenario, i.e.…
In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as…
By a combined study with first-principles calculations and symmetry analysis, we theoretically investigate the electronic properties of monolayer MoSi$_2$N$_4$. While the spin-orbital coupling results in bands splitting, the horizontal…
We present a theoretical study of the structural and electronic properties of graphene monolayer functionalized with boron and nitrogen atoms substituting carbon atoms. Our study is based on the ab initio calculations in the framework of…
Domain walls in interacting electronic systems can have distinct localized states, which often govern physical properties and may lead to unprecedented functionalities and novel devices. However, electronic states within domain walls…
We theoretically study the electronic structure and spin properties of one-dimensional nanostructures of the prototypical bulk topological insulator Bi$_2$Se$_3$. Realistic models of experimentally observed Bi$_2$Se$_3$ nanowires and…
First-principles band calculations are performed for the first time for an open-structured zeolite (LTA) with guest atoms (potassium) introduced in their cages. A surprisingly simple band structure emerges, which indicates that this system…
We investigate the electronic properties of charge density wave (CDW) heterostructures out of monolayers of 1T-NbSe$_2$ and 1T-Ta$X_2$ (where, $X=$ S and Se) using first-principles followed by dynamical calculations. The CDW-ordered crystal…
Exotic quantum phenomena have been demonstrated in recently discovered intrinsic magnetic topological insulator MnBi2Te4. At its two-dimensional limit, quantum anomalous Hall (QAH) effect and axion insulator state are observed in odd and…
We examine the structural properties of free standing II-VI and III-V semiconductors at the monolayer limit within first principle density functional theory calculations. A non-polar buckled structure was found to be favoured over a polar…
The doped Hubbard model is one of the paradigmatic platforms to engineer exotic quantum many-body states, including charge-ordered states, strange metals and unconventional superconductors. While undoped and doped correlated phases have…
When a crystal becomes thinner and thinner to the atomic level, peculiar phenomena discretely depending on its layer-numbers (n) start to appear. The symmetry and wave functions strongly reflect the layer-numbers and stacking order, which…
Unconventional superconductors that spontaneously break space-group symmetries of their underlying crystal lattice are distinguished by spatial modulations of the superconducting order parameter. These states have recently captured…
We demonstrate single atom anisotropic magnetoresistance on the surface of a topological insulator, arising from the interplay between the helical spin-momentum-locked surface electronic structure and the hybridization of the magnetic…
Twisted bilayers of two-dimensional (2D) materials are proving a fertile ground for investigating strongly correlated electron phases. This is because the moir\'e pattern introduced by the relative twist between layers introduces…
We investigated a system based solely on a single molecular species, Cu(tmdt)$_{2}$, accommodating $d$ and ${\pi}$ orbitals within the molecule. $^{13}$C nuclear magnetic resonance measurements captured singlet-triplet excitations of…
Femtosecond time-resolved core-level photoemission spectroscopy with a free-electron laser is used to measure the atomic-site specific charge-order dynamics in the charge-density-wave/Mott insulator 1T-TaS2. After strong photoexcitation, a…
A remarkable recent experiment has observed Mott insulator and proximate superconductor phases in twisted bilayer graphene when electrons partly fill a nearly flat mini-band that arises a `magic' twist angle. However, the nature of the Mott…
Based on first-principles calculations and tight-binding model analysis, we propose monolayer graphdiyne as a candidate material for a two-dimensional higher-order topological insulator protected by inversion symmetry. Despite the absence…
Small-twist-angle bilayer graphene supports strongly correlated insulating states and superconductivity. Twisted few-layer graphene systems are likely to open up new directions for strong correlation physics in moir\'e superlattices. We…