Related papers: Bistability between $\pi$-diradical open-shell and…
We re-examine the band structure of the stripe charge ordered state of $\alpha$-(BEDT-TTF)$_2$I$_3$ under pressure by using an extended Hubbard model within the Hartree mean-field theory. By increasing pressure, we find a topological…
The landscape of two-dimensional photonics has been dominated by van der Waals (vdW) materials. Expanding this library to include non-vdW layered systems promises enhanced environmental robustness and access to novel functionalities, such…
The recent discovery of 2D superconductivity at the interface of BaPbO$_3$ (BPO) and BaBiO$_3$ (BBO) has motivated us to study in depth the electronic and structural properties and the relation between them in this particular…
Several proposed applications and exotic effects in topological insulators rely on the presence of helical Dirac states at the interface between a topological and a normal insulator. In the present work, we have used low-energy…
Recently, a new organic superconductor, K-intercalated Picene with high transition temperatures $T_c$ (up to 18\,K) has been discovered. We have investigated the electronic properties of the undoped relative, solid picene, using a…
The bandstructures of [110] and [001] Bi2Te3 nanowires are solved with the atomistic 20 band tight binding functionality of NEMO5. The theoretical results reveal: The popular assumption that all topological insulator wire surfaces are…
The study of open-shell nanographenes has relied on a paradigm where spins are the only low-energy degrees of freedom. Here we show that some nanographenes can host low-energy excitations that include strongly coupled spin and orbital…
The 3d electronic structure and phase transition in pure and Cr doped V2O3 are theoretically investigated in relation to the 3d spin-orbit interaction and lattice distortion. A model consisting of the nearest-neighbor V ion pair with full…
A systematic study is conducted on the fluorination-enriched essential properties of 2D graphene and 1D graphene nanoribbons using the first-principles method. The combined effects, which arise from the significant chemical bonds in C-C,…
Chiral polymers are ubiquitous in nature and in the cellular context they are often found in association with membranes. Here we show that surface bound polymers with an intrinsic twist and anisotropic bending stiffness can exhibit a sharp…
We propose that a weakly spontaneous charge-ordered insulating state probably exists in Bernal-stacked bilayer graphene which can account for experimentally observed non-monotonic behavior of resistance as a function of the gated field,…
By means of a specific heat ($C$) and electrical resistivity ($\varrho$) study, we give evidence of a pronounced Fermi liquid (FL) behavior with sizable mass renormalization, $m^{\ast}/m = 30$, up to unusually high temperatures $\sim$70 K…
Breakthrough experiments have recently realized fractional Chern insulators (FCIs) in moir\'e materials. However, all states observed are Abelian, the possible existence of more exotic non-Abelian FCIs remains controversial both…
We map out the possible ordered states in bilayer graphene at the neutrality point by extending the previous renormalization group treatment of many-body instabilities to finite temperature, trigonal warping and externally applied…
We report the functionalization of carbon nanotubes with two azobenzene-based chromophores with large internal dipole moments and opposite dipole orientations. The molecules are attached to the nanotubes non-covalently via a pyrene tether.…
We present a paradigm in constructing very stable, faceted nanotube and fullerene structures by laterally joining nanoribbons or patches of different planar phosphorene phases. Our ab initio density functional calculations indicate that…
We study the mid-infrared plasmonic response in Bernal-stacked bilayer graphene. Unlike its monolayer counterpart, bilayer graphene accommodates optically active phonon modes and a resonant interband transition at infrared frequencies. They…
Hybrid functional calculations reveal the Zn-O divacancy in ZnO, consisting of adjacent Zn and O vacancies, as an electrically active defect exhibiting charge states ranging from $2+$ to $2-$ within the band gap. Notably, the divacancy…
We predict that vertical transport in heterostructures formed by twisted graphene layers can exhibit a unique bistability mechanism. Intrinsically bistable $I$-$V$ characteristics arise from resonant tunneling and interlayer charge…
Hexagonal boron nitride (BN) is widely used as a substrate and gate insulator for two-dimensional (2D) electronic devices. The studies on insulating properties and electrical reliability of BN itself, however, are quite limited. Here, we…