相关论文: Zero-temperature phase diagram of D$_2$ physisorbe…
We present a theory of the phononic thermal (Kapitza) resistance at the interface between graphene or another single-layer two-dimensional (2D) crystal (e.g. MoS$_{2}$) and a flat substrate, based on a modified version of the cross-plane…
Graphene on a substrate has been shown to exhibit a transition, depending on the substrate material, from a zero-gap semiconductor state to a semimetallic state. The ground-state energy of the electron (hole) gas has been calculated within…
Under high perpendicular magnetic field and at low temperatures, graphene develops an insulating state at the charge neutrality point. This state, dubbed $\nu=0$, is due to the interplay between electronic interactions and the four-fold…
The S=1/2 and S=1 two-dimensional quantum Heisenberg antiferromagnets on the anisotropic dimerized square lattice are investigated by the quantum Monte Carlo method. By finite-size-scaling analyses on the correlation lengths, the…
Molecular hydrogen is at the core of hydrogen energy applications and has the potential to significantly reduce the use of carbon dioxide emitting energy processes. However, hydrogen gas storage is a major bottleneck for its large-scale use…
We present results from lattice simulations of a monolayer graphene model at non-zero temperature. At low temperatures for sufficiently strong coupling the model develops an excitonic condensate of particle-hole pairs corresponding to an…
We discuss the Monte Carlo method of simulating lattice field theories as a means of studying the low-energy effective theory of graphene. We also report on simulational results obtained using the Metropolis and Hybrid Monte Carlo methods…
For graphene (a Dirac material) it has been theoretically predicted and experimentally observed that DC resistivity is proportional to $ T^4$ when the temperature is much less than Bloch- Gr\"{u}neisen ($\Theta_{BG}$) temperature and T…
The phase diagram of a para-H2 monolayer absorbed on a experimentally syntetized amorphous carbon sheet was calculated using a diffusion Monte Carlo technique. We found that the ground state of that system changed drastically from a…
The electron band structure of graphene on SrTiO3 substrate has been investigated as a function of temperature. The high-resolution angle-resolved photoemission study reveals that the spectral width at Fermi energy and the Fermi velocity of…
We study the zero temperature phase diagram of two-dimensional hard-core bosons on a square lattice with nearest neighbour and plaquette (ring-exchange) hoppings, at arbitrary densities, by means of a hierarchical mean-field theory. In the…
Chemisorption of hydrogen on graphene is studied using atomistic simulations with the second generation of reactive empirical bond order Brenner inter-atomic potential. The lowest energy adsorption sites and the most important metastable…
The ground state properties of spin-polarized deuterium (D$\downarrow$) at zero temperature are obtained by means of the diffusion Monte Carlo calculations within the fixed-node approximation. Three D$\downarrow$ species have been…
We devise a supersymmetry-based method for the construction of zero-energy states in graphene. Our method is applied to a two-dimensional massless Dirac equation with a hyperbolic scalar potential. We determine supersymmetric partners of…
We present results of a theoretical study of 4He films adsorbed on graphite, based on the continuous space worm algorithm. In the first layer, we find a domain-wall phase and a (7/16) registered structure between the commensurate (1/3) and…
We present results from Monte Carlo simulations of a three dimensional fermionic field theory which can be derived from a model of graphene in which electrons interact via a screened Coulomb potential. For our simulations we employ lattice…
The electronic structure of pentacene decorated with dipole groups (d-pentacene) and adsorbed onto a graphene substrate has been studied within the density functional theory. Three reference configurations have been considered, namely the…
In this paper, we investigate the adsorption of water monomer on fluorinated graphene using state-of-the-art first principles methods within the framework of density functional theory (DFT). Four different methods are employed to describe…
We have performed a density functional study of graphene adsorbed on Au(111) surface using both a local density approximation and a semiempirical van der Waals approach proposed by Grimme, known as the DFT-D2 method. Graphene physisorbed on…
Measuring with high precision the electrical resistance of highly ordered natural graphite samples from a Brazil mine, we have identified a transition at $\sim$350~K with $\sim$40~K transition width. The step-like change in temperature of…