Related papers: Universal Vibrational Anharmonicity in Carbyne-lik…
On the basis of ab-initio simulations, the value of strength of interatomic bonds in one-, two- and three-dimensional carbon crystals is obtained. It is shown that decreasing in dimensionality of crystal gives rise to nearly linear increase…
We demonstrate the topological properties of the band-gap of armchair graphene nanoribbons in a spatially varying staggered sublattice potential. Several general scaling laws are presented to quantify the band gap variation. It is found…
We investigate high-harmonic generation in graphene heterostructures consisting of metallic nanoribbons separated from a graphene sheet by either a few-nanometer layer of aluminum oxide or an atomic monolayer of hexagonal boron nitride. The…
Brief review of the theoretical and experimental results, based mainly on the works of authors, in the application of quantum field theory to the study of carbon low-dimensional systems - quasi-1D carbon nanotubes, carbynes and graphene…
We have observed large-amplitude coherent phonon oscillations of radial breathing modes (RBMs) in single-walled carbon nanotubes excited through the lowest-energy (E11) interband transitions. In contrast to the previously-studied coherent…
We have implemented a generic method, based on the 2n+1 theorem within density functional perturbation theory, to calculate the anharmonic scattering coefficients among three phonons with arbitrary wavevectors. The method is used to study…
Diffusion is the underlying mechanism for many complicated materials phenomena, and understanding it is basic to the discovery of novel materials with desired physical and mechanical properties. Certain groups of solid phases, such as the…
Anharmonic decay of coherent optical phonons in semimetal Sb has been investigated by using a femtosecond pump-probe technique. The coherent $A_{1g}$ mode is observed in time domain in a wide temperature range of 7 - 290 K. The decay rate…
We report a computational study of the anharmonicity of the vibrational modes of various individual fullerenes using the "moments method" [Y. Gao and M. Daw, Modelling Simul. Mater. Sci. Eng. 23 045002 (2015)] with a Tersoff-style potential…
A theoretical model is provided to address the parameters influencing the electronic properties of kink-structured carbon chain at 0K. It is studied by the principle of DFT and solving the numerical 1D time-independent Schr\"odinger…
Many calculations require a simple classical model for the interactions between sp^2-bonded carbon atoms, as in graphene or carbon nanotubes. Here we present a new valence force model to describe these interactions. The calculated phonon…
The characteristics of phonons, i.e. linearized normal modes of vibration, provide important insights into many aspects of crystals, e.g. stability and thermodynamics. In this paper, we use the Objective Structures framework to make…
Anomalous heat transport in one-dimensional nanostructures, such as nanotubes and nanowires, is a widely debated problem in condensed matter and statistical physics, with contradicting pieces of evidence from experiments and simulations.…
Disorder hyperuniformity (DHU) is a recently discovered exotic state of many-body systems that possess a hidden order in between that of a perfect crystal and a completely disordered system. Recently, this novel DHU state has been observed…
Using a generalized genetic algorithm, we propose four new sp3 carbon allotropes with 5-6-7 (5-6-7-type Z-ACA and Z-CACB) or 4-6-8(4-6-8-type Z4-A3B1 and A4-A2B2) carbon rings. Their stability, mechanical and electronic properties are…
Boron carbide, a lightweight, high temperature material, has various applications as a structural material and as a neutron absorber. The large solubility range of carbon in boron, between $\approx$ 9% and 20%, stems from the…
Two-dimensional polyaniline sheet has been recently synthesized and found that it is a semiconductor with indirect band gap. Polyaniline nanoribbons decomposed from two-dimensional polyaniline sheet (C3N sheet) are investigated using…
Phonons - quanta of crystal lattice vibrations - reveal themselves in all electrical, thermal and optical phenomena in materials. Nanostructures open exciting opportunities for tuning the phonon energy spectrum and related properties of…
Understanding the interplay between many-body phenomena and non-equilibrium in systems with entangled spin and orbital degrees of freedom is a central objective in nano-electronics. We demonstrate that the combination of Coulomb…
Large variations of up to two orders of magnitude are observed in the Raman intensity of pristine, suspended quasi-metallic single-walled carbon nanotubes in response to applied gate potentials. No change in the resonance condition is…