Related papers: Electronic Structure of Chromium Trihalides beyond…
Recent experiments on rhombohedral pentalayer graphene flakes with a substrate induced moir\'e potential have identified both Chern insulators and fractional Quantum Hall states in the absence of an applied magnetic field. Surprisingly,…
The electronic structure of Me[N(CN)$_2$]$_2$ (Me=Mn, Fe, Co, Ni, Cu) molecular magnets has been investigated using x-ray emission spectroscopy (XES) and x-ray photoelectron spectroscopy (XPS) as well as theoretical density-functional-based…
Resulting from strong magnetic anisotropy two-dimensional ferromagnetism was recently shown to be stabilized in chromium triiodide, CrI$_3$, in the monolayer limit. While its properties remain largely unexplored, it provides a unique…
In the present work we have studied the structural and electronic properties of recently synthesized elusive free standing triangulene using density functional theory. Triangulene, which is a type of graphene quantum dot, is a molecule with…
Low-energy electronic states in monolayer and bilayer graphenes present chiral charge carriers with unique and unusual properties of interest for electronic applications. Here, we report the magnetotransport measurements in the ABC-stacked…
Despite the weak nature of interlayer forces in transition metal dichalcogenide (TMD) materials, their properties are highly dependent on the number of layers in the few-layer two-dimensional (2D) limit. Here, we present a combined scanning…
Here, we correlate the nanoscale morphology and chemical composition of solid electrolyte interphases (SEI) with the electrochemical property of graphite-based composite electrodes. Using electrochemical strain microscopy (ESM) and X-ray…
We demonstrate that coupled-cluster singles-and-doubles Green's function (GFCCSD) method is a powerful and prominent tool drawing the electronic band structures and the total energies, which many theoretical techniques struggle to…
We present an approach to calculate the electronic structure for a range of materials using the quasiparticle self-consistent GW method with vertex corrections included in the screened Coulomb interaction W. This is achieved by solving the…
Chromium ditelluride, CrTe$_2$, is an attractive candidate van der Waals material for hosting 2D magnetism. However, how the room-temperature ferromagnetism of the bulk evolves as the sample is thinned to the single-layer limit has proved…
We study the electronic and magnetic properties of multilayer quantum dots (MQDs) of graphite in the nearest-neighbor approximation of tight-binding model. We calculate the electronic density of states and orbital susceptibility of the…
Many-electron systems confined to a quasi-1D geometry by a cylindrical distribution of positive charge have been investigated by density functional computations in the unrestricted local spin density approximation. Our investigations have…
The electronic structures of element cerium under high pressure remain unclear all the time. We tried to calculate the electronic structures of $\alpha'$, $\alpha"$, and $\epsilon$-Ce which only exist in the presence of pressure, by using…
Electronic structures of graphene sheet with different defective patterns are investigated, based on the first principles calculations. We find that defective patterns can tune the electronic structures of the graphene significantly.…
The extreme versatility of two-dimensional van der Waals (vdW) materials derives from their ability to exhibit new electronic properties when assembled in proximity with dissimilar crystals. For example, although graphene is inherently…
Multilayered van der Waals structures often lack periodicity, which difficults their modeling. Building on previous work for bilayers, we develop a tight-binding based, momentum space formalism capable of describing incommensurate…
We construct a microscopic model based on superexchange theory for a moir\'e bilayer in chromium trihalides (Cr$X_3$, $X=$Br, I). In particular, we derive analytically the interlayer Heisenberg exchange and the interlayer…
Research on two-dimensional van der Waals materials has demonstrated that the layer degree of freedom can significantly alter the physical properties of materials due to the substantial modification of bulk bands. Inspired by this concept,…
Using the continuum model, we investigate the electronic properties of two types of bilayer graphene (BLG) quantum ring (QR) geometries: (i) an isolated BLG QR and (ii) a monolayer graphene (MLG) with a QR put on top of an infinite graphene…
We studied formation of charge density wave between valleys in a system with a double-well-like dispersive valence band relevant for the rhombohedral graphene trilayer. In a regime with 2 Fermi surfaces, electron- and hole-like: one of…