Related papers: Geometric and electronic properties on stage-1 FeC…
By means of Density Functional Theory calculations we evaluate several lithium carbonate - graphite interface models as a prototype of the Solid Electrolyte Interphase capping layer on graphite anodes in lithium-ion batteries. It is found…
The revealing properties of transition metal (T)-doped graphene systems are investigated with the use of the first-principles method. The detailed calculations cover the bond length, position and height of adatoms, binding energy,…
Previous experimental observations for H intercalation under graphene on SiC surfaces motivate clarification of configuration stabilities and kinetic processes related to intercalation. From first-principles density-functional-theory (DFT)…
We have used calculations based on density functional theory to investigate the energetics of hydrogen absorption in calcium-intercalated graphites. We focus particularly on the absorption energy and the stability of the hydrogenated…
Intercalation is a robust approach for modulating the properties of epitaxial graphene on SiC and stabilizing two-dimensional (2D) intercalant layers at the graphene/SiC interface. In this work, we present synchrotron-based angle resolved…
We report hard x-ray photoemission spectroscopy measurements of the electronic structure of the prototypical correlated oxide SrxCa1-xVO3. By comparing spectra recorded at different excitation energies, we show that 2.2 keV photoelectrons…
The electronic structure of the nanolaminated transition metal carbide Ti2AlC has been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Ti L, C K and Al L emission spectra are compared with calculated spectra…
We show that strong coupling between graphene and the substrate is mitigated when 0.8 monolayer of Na is adsorbed and consolidated on top graphene-on-Ni(111). Specifically, the {\pi} state is partially restored near the K-point and the…
Molecular-scale manipulation of electronic/ionic charge accumulation in materials is a preeminent challenge, particularly in electrochemical energy storage. Layered van der Waals (vdW) crystals exemplify a diverse family of materials that…
Research on graphene and other two-dimensional (2D) materials, such as silicene, germanene, phosphorene, hexagonal boron nitride (h-BN), graphitic carbon nitride (g-C3N4), graphitic zinc oxide (g-ZnO) and molybdenum disulphide (MoS2), has…
Decoupling of the graphene layer from the ferromagnetic substrate via intercalation of sp metal has recently been proposed as an effective way to realize single-layer graphene-based spin-filter. Here, the structural and electronic…
We report an angle-resolved photoemission spectroscopy (ARPES) study of KFe$_2$As$_2$ and CsFe$_2$As$_2$, revealing the existence of a van Hove singularity affecting the electronic properties. As a result of chemical pressure, we find a…
Van der Waals (vdW) heterostructures, which combine bi-dimensional materials of different properties, enable a range of quantum phenomena. Here, we present a comparative study between the electronic properties of mono- and bi-layer of…
The extraordinary electronic and optical properties of the crystal-to-amorphous transition in phase-change materials led to important developments in memory applications. A promising outlook is offered by nanoscaling such phase-change…
The electronic structure in unconventional superconductors holds a key to understand the momentum-dependent pairing interactions and the resulting superconducting gap function. In superconducting Fe-based chalcogenides, there have been…
We investigate the stability and electronic properties of single Co atoms on graphene with near-exact many-body calculations. A frozen-orbital embedding scheme was combined with auxiliary-field quantum Monte Carlo to increase the reach in…
Heterostructures of graphene in proximity to magnetic insulators open the possibility to investigate exotic states emerging from the interplay of magnetism, strain and charge transfer between the layers. Recent reports on the growth of…
Recently, new FeAs based high-temperature superconductors CaAFe4As4 (A=K, Rb, Cs) with a layered tetragonal crystal structure were synthesized (TC ~ 30 K). In this Letter, we report for the first time the band structures, Fermi surface…
Kagome materials exhibit many novel phenomena emerging from the interplay between lattice geometry, electronic structure, and topology. A prime example is the vanadium-based kagome materials AV3Sb5 (A = K, Rb, and Cs) with superconductivity…
The individual building blocks of van der Waals (vdW) heterostructures host fascinating physical phenomena, ranging from ballistic electron transport in graphene to striking optical properties of MoSe2 sheets. The presence of bonded and…