Related papers: Geometric and electronic properties on stage-1 FeC…
Various bandstructure engineering methods have been studied to improve the performance of graphitic transparent conductors; however none demonstrated an increase of optical transmittance in the visible range. Here we measure in situ optical…
Two-dimensional intrinsic ferromagnetic half-metal (HM) are important for the spintronics. Manipulating the interlayer magnetic coupling of van der Waals magnetic materials is an important method to control magnetoelectric properties, which…
Layered transition metal dichalcogenides have rich phase diagram and they feature two dimensionality on numerous physical properties. Co1/3NbS2 is one of the newest members of this family where Co atoms are intercalated into the Van der…
Since the discovery of graphene, a tremendous amount of two dimensional (2D) materials have surfaced. Their electronic properties can usually be well understood without considering correlations between electrons. On the other hand, strong…
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…
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…
Using density-functional theory, we calculate the electronic bandstructure of single-layer graphene on top of hexagonal In_2Te_2 monolayers. The geometric configuration with In and Te atoms at centers of carbon hexagons leads to a Kekule'…
In two-dimensional electronic lattices, changes in the topology of the Fermi surface (Lifshitz transitions) lead to Van Hove singularities characterized by a divergence in the electronic density of states. Van Hove singularities can enhance…
The electronic structure and chemical bonding of wurtzite-GaN investigated by N 1s soft x-ray absorption spectroscopy and N K, Ga M1, and Ga M2,3 emission spectroscopy is compared to that of pure Ga. The measurements are interpreted by…
Water at solid surfaces is key for many processes ranging from biological signal transduction to membrane separation and renewable energy conversion. However, under realistic conditions, which often include environmental and surface charge…
Flat band moir\'e graphene systems have emerged as a quintessential platform to investigate correlated phases of matter. A plethora of interaction-driven ground states have been proposed, and yet despite extensive experimental effort, there…
We have performed photoemission studies of the electronic structure in LiC$_6$ and KC$_8$, a non-superconducting and a superconducting graphite intercalation compound, respectively. We have found that the charge transfer from the…
We present results of electronic structure calculations for aluminium contacts of atomic size, based on density functional theory and the local density approximation. Addressing the atomic orbitals at the neck of the nanocontact, we find…
We investigate the structural and electronic properties of Li-intercalated monolayer graphene on SiC(0001) using combined angle-resolved photoemission spectroscopy and first-principles density functional theory. Li intercalates at room…
We present a theory of electronic properties of gated triangular graphene quantum dots with zigzag edges as a function of size and carrier density. We focus on electronic correlations, spin and geometrical effects using a combination of…
p-d hybridization of transition metal impurities in a semiconductor host is the mechanism that couples valence-band electrons and localized spins. We use scanning tunneling microscopy and spectroscopy combined with density functional theory…
Using density functional theory calculations we investigate the electronic structure of graphene doped by deposition of foreign atoms. We demonstrate that, as the charge transfer to the graphene layer increases, the band structure of the…
We have used first-principles methods to investigate how metal atoms dispersed in the interlayer space of graphitic materials affect their hydrogen-binding properties. We have considered ideal stage-one metal-intercalated graphites of…
We have investigated the electronic structure of graphene supported on Re(0001) before and after the intercalation of one monolayer of Ag by means of angle-resolved photoemission spectroscopy measurements and density functional theory…
The electronic structure and magnetic properties of CaCr$\mathrm{O}_3$ have been calculated by two methods, including hybrid-exchange density-function theory and density-functional theory + $U$. The computed densities of states from both of…