相关论文: Graphite intercalation compounds under pressure
The superconducting state of Ca-intercalated graphite CaC6 has been investigated by specific heat measurements. The characteristic anomaly at the superconducting transition (Tc = 11.4 K) indicates clearly the bulk nature of the…
The crystal structure of solid oxygen at low temperatures and at pressures up to 7 GPa is studied by theoretical calculations. In the calculations, the adiabatic potential of the crystal is approximated by a superposition of pair-potentials…
The discovery of superconductivity in CaC6 with a critical temperature (Tc) of 11.5 K reignites much interest in exploring high-temperature superconductivity in graphite intercalation compounds (GICs). Here we identify a GIC NaC4,…
A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by…
Graphene, a zero-gap semimetal, can be transformed into a metallic, semiconducting or insulating state by either physical or chemical modification. Superconductivity is conspicuously missing among these states despite considerable…
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…
The folding of paper, hide, and woven fabric has been used for millennia to achieve enhanced articulation, curvature, and visual appeal for intrinsically flat, two-dimensional materials. For graphene, an ideal two-dimensional material,…
This work reports superconductivity studies in the intermetallic Ti$_{0.85}$Pd$_{0.15}$ performed in normal conditions and under hydrostatic pressure. The crystal structure of the compound has a body centered cubic at room temperature and…
Using first principles simulations we have investigated the structural and bonding properties of dense fluid oxygen up to 180 GPa. We have found that band gap closure occurs in the molecular liquid, with a "slow" transition from a…
The interplanar bond strength in graphite has been identified to be very low owing to the contribution of the van der Waals interaction. However, in this study, we use microscopic picosecond ultrasound to demonstrate that the elastic…
It is widely perceived that the correlation effect may play an important role in several unconventional superconducting families, such as cuprate, iron-based and heavy-fermion superconductors. The application of high pressure can tune the…
In-situ high pressure Raman spectroscopy is used to study monolayer, bilayer and few-layer graphene samples supported on silicon in a diamond anvil cell to 3.5 GPa. The results show that monolayer graphene adheres to the silicon substrate…
The equation of state, structural behavior and phase stability of {\alpha}-uranium have been investigated up to 1.3 TPa using density functional theory, adopting a simple description of electronic structure that neglects the spin-orbit…
We report results of a multiscale simulation study of multilayer structures consisting of graphene sheets with embedded Pt nanoparticles. Density functional theory is used to understand the energetics of Pt-graphene interfaces and provide…
The electronic structure and magnetic properties of the graphene/Fe/Ni(111) system were investigated via combination of the density functional theory calculations and electron-spectroscopy methods. This system was prepared via intercalation…
We determine the band structure of graphene under strain using density functional calculations. The ab-initio band strucure is then used to extract the best fit to the tight-binding hopping parameters used in a recent microscopic model of…
We present detailed multi frequency resonant Raman measurements of potassium graphite intercalation compounds (GICs). From a well controlled and consecutive in-situ intercalation and high temperature de-intercalation approach the response…
Small-twist-angle bilayer graphene supports strongly correlated insulating states and superconductivity. Twisted few-layer graphene systems are likely to open up new directions for strong correlation physics in moir\'e superlattices. We…
Using the density functional theory (DFT) based first-principles investigation, the structural, mechanical, hardness, elastic anisotropy, optoelectronic, and thermal properties of cubic KB2H8 have been studied within the uniform pressure…
Free standing silicene is predicted to display comparable electronic properties as graphene. However, the yet synthesized silicene-like structures have been only realized on different substrates which turned out to exhibit versatile…