Related papers: Registry dependent potential for interfaces of gol…
The k.p method is a semi-empirical approach which allows to extrapolate the band structure of materials from the knowledge of a restricted set of parameters evaluated in correspondence of a single point of the reciprocal space. In the first…
Several 2D carbon-based materials have been computationally designed in the last years due to the success achieved by graphene. Here, we propose a new 2D all-sp$^2$ carbon allotrope, named Irida-Graphene (IG), using a bottom-up approach. IG…
Graphene-metal nanoparticle hybrid materials potentially display not only the unique properties of metal nanoparticles and those of graphene, but also additional novel properties due to the interaction between graphene and nanoparticles.…
The effect of Coulomb interaction in an ensemble of Dirac fermions on the formation of superconducting pairing in monolayer and bilayer doped graphene is studied using the Kohn-Luttinger mechanism disregarding the Van der Waals potential of…
We present a novel potential model for calculating the interaction between a molecule and a single graphene sheet. The dispersion/repulsion, induction, dipole-quadrupole, quadrupole-quadrupole interactions between a fluid molecule and a…
Since the advent of graphene, two-dimensional (2D) materials become very attractive and there is growing interest to explore new 2D beyond graphene. Here, through density functional theory (DFT) calculations, we predict 2D wide-band-gap…
Density functionals with asymptotic corrections to the long-range potential provide entry-level methods for calculations on molecules that can sustain charge transfer, but similar applications in Materials Science are rare. We describe an…
An anisotropic interlayer force field that describes the interlayer interactions in homogeneous and heterogeneous interfaces of group-VI transition metal dichalcogenides (MX2 where M = Mo, W and X = S, Se) is presented. The force field is…
We report that single interatomic potential, developed using Gaussian regression of density functional theory calculation data, has high accuracy and flexibility to describe phonon transport with ab initio accuracy in two different…
Thin organic films and two-dimensional (2D) molecular assemblies on solid surfaces yield the potential for applications in molecular electronics, optoelectronics, catalysis, and sensing. These applications rely on the intrinsic electronic…
We study the physical properties of a half-metallic ferromagnet$\mid$superconductor (HM$\mid$S) bilayer, allowing for an arbitrary bulk pairing symmetry of the superconductor and spin-dependent processes at the interface. In particular, we…
We investigate quantum transport in a normal/superconductor graphene heterostructure, including the possibility of an anisotropic pairing potential in the superconducting region. We find that under certain circumstances, the conductance…
We study zigzag interfaces between insulating compounds that are isostructural to graphene, specifically II-VI, III-V and IV-IV two-dimensional (2D) honeycomb insulators. We show that these one-dimensional interfaces are polar, with a net…
Ultrathin films of topological Dirac semimetal, Na$_3$Bi, has recently been revealed as an unusual electronic materials with field-tunable topological phases. Here we investigate the electronic and transport properties of ultrathin Na$_3$Bi…
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…
The interplay among Coulomb interaction, electron-phonon coupling, and phonon-phonon coupling has a significant impact on the low-energy behavior of three-dimensional type-I tilted Dirac semimetals. To investigate this phenomenon, we…
When a bilayer of graphene is placed in a suitably configured field effect device, an asymmetry gap can be generated and the carrier concentration made different in each layer. This provides a tunable semiconducting gap, and the valence and…
In this paper, we consider the spectral properties of the bilayer graphene with the local excitonic pairing interaction between the electrons and holes. We consider the generalized Hubbard model, which includes both intralayer and…
In this work we use first-principles density-functional theory (DFT) calculations combined with the maximally localized Wannier function tight binding Hamiltonian (MLWF-TB) and Bethe-Salpeter equation (BSE) formalism to investigate…
Silicon carbide (SiC) is an attractive semiconductor material for applications in power electronic devices. However, fabrication of a high-quality SiC/SiO${}_2$ interface has been a challenge. It is well-known that there is a great…