Related papers: Geometric and electronic properties on stage-1 FeC…
A theoretical framework, which is under the first-principles calculations, is developed to fully explore the dramatic changes of essential properties due to the silicon-atom chemical modifications on monolayer graphenes. For the…
Macroscopic arrays of highly crystalline nanocarbons offer the possibility of modifying the electronic structure of their low dimensional constituents, for example through doping, and studying the resulting collective bulk behaviour.…
Properties of many layered materials, including copper- and iron-based superconductors, topological insulators, graphite and epitaxial graphene can be manipulated by inclusion of different atomic and molecular species between the layers via…
The AV3Sb5 (A = K, Rb, Cs) kagome materials host an interplay of emergent phenomena including superconductivity, charge density wave states, and non-trivial electronic structure topology. The band structures of these materials exhibit a…
We report on the electronic properties of an artificial system obtained by the intercalation of equiatomic FeCo layers under graphene grown on Ir(111). Upon intercalation, the FeCo film grows epitaxially on Ir(111), resulting in a…
Molecules intercalating two-dimensional (2D) materials form complex structures that have been mostly characterized by spatially averaged techniques. Here we use aberration-corrected scanning transmission electron microscopy and…
Electronic properties of graphene oxides enriched by the strong chemical bondings are investigated using first-principle calculations. They are very sensitive to the changes in the number of graphene layer, stacking configuration, and…
Charge density waves (CDWs) with superconductivity, competing Fermi surface instabilities and collective orders, have captured much interest in two-dimensional van der Waals (vdW) materials. Understanding of CDW suppression mechanism, its…
Van Hove singularity are electronic instabilities that lead to many fascinating interactions, such as superconductivity and charge-density waves. And despite much interest, the nexus of emergent correlation effects from van Hove…
The electronic properties of hydrogenated graphenes are investigated with the first-principles calculations. Geometric structures, energy bands, charge distributions, and density of states (DOS) strongly depend on the different…
A range of twist angles between adjacent surfaces/volumes are intrinsic to natural graphite or artificially design in multi-layer graphene. In addition, stacking faults can be created by the application of mechanic, electric or magnetic…
Understanding the nature of the interaction at the graphene/metal interfaces is the basis for graphene-based electron- and spin-transport devices. Here we investigate the hybridization between graphene- and metal-derived electronic states…
Motivated by the recent discovery of superconductivity in Ca- and Yb-intercalated graphite (CaC$_{6}$ and YbC$_{6}$) and from the ongoing debate on the nature and role of the interlayer state in this class of compounds, in this work we…
We calculate the properties of a graphene monolayer on the Ir(111) surface, using the model in which the periodicities of the two structures are assumed equal, instead of the observed slight mismatch which leads to a large superperiodic…
Proximity effects induced in the 2D Dirac material graphene potentially open access to novel and intriguing physical phenomena. Thus far, the coupling between graphene and ferromagnetic insulators has been experimentally established.…
Covalent-organic frameworks (COFs) are intriguing platforms for designing functional molecular materials. Here, we present a computational study based on van der Waals dispersion-corrected hybrid density functional theory calculations to…
The nature of the coupling leading to superconductivity in layered materials such as high-Tc superconductors and graphite intercalation compounds (GICs) is still unresolved. In both systems, interactions of electrons with either phonons or…
Exotic ordered ground states driven by electronic correlations are expected to be induced in monolayer graphene when doped to the Van Hove singularity. Such doping levels are reached by intercalating Gd in graphene on SiC(0001), resulting…
A transformation between the magnetically ordered CeCoGe$_3$ and heavy fermion CeFeGe$_3$ is isostructural but not isoelectronic, therefore the characterization of the electronic structure of the CeCo$_{1-x}$Fe$_x$Ge$_3$ series is of…
We use anhydrous ferric chloride (FeCl3) to intercalate graphite flakes consisting of 2 to 4 graphene layers and to dope graphene monolayers. The intercalant, staging, stability and doping of the resulting intercalation compounds (ICs) are…