Related papers: Ideal strength and phonon instability of strained …
Recent experiments established pure graphene as the strongest material known to mankind, further invigorating the question of how graphene fails. Using density functional theory, we reveal the mechanisms of mechanical failure of pure…
Insight into why superconductivity in pristine and doped monolayer graphene seems strongly suppressed has been central for the recent years' various creative approaches to realize superconductivity in graphene and graphene-like systems. We…
Propagating atomic vibrational waves, phonons, rule important thermal, mechanical, optoelectronic and transport characteristics of materials. Thus the knowledge of phonon dispersion, namely the dependence of vibrational energy on momentum…
Phonons, the fundamental vibrational modes of a crystal lattice, play a crucial role in determining electronic properties of materials through electron-phonon interaction. However, it has proved difficult to directly probe the phonon modes…
In this work, we present a comprehensive investigation of graphene's thermal conductivity using first-principles density functional perturbation theory calculations, with a focus on the phonon and lattice vibrational properties underlying…
Very recently, two-dimensional(2D) boron sheets (borophene) with rectangular structure has been grown successfully on single crystal Ag(111) substrates.The fabricated boroprene is predicted to have unusual mechanical properties. We…
Superconductivity in single-layer graphene has attracted considerable interest. Here, using the determinant quantum Monte Carlo method, we study transitions of superconductivity and magnetism in a monolayer graphene with a special periodic…
One of the unique properties of graphene is its extremely high mechanical strength. Several studies have shown that the mechanical failure of graphene sheet under a tensile strain is due to the enhancement of the Kohn anomaly of the zone…
The electron-phonon interaction and related transport properties are investigated in monolayer silicene and MoS2 by using a density functional theory calculation combined with a full-band Monte Carlo analysis. In the case of silicene, the…
Density functional perturbation theory calculations of alpha-quartz using extended norm conserving pseudopotentials have been used to study the elastic properties and phonon dispersion relations along various high symmetry directions as a…
We study the thermal distribution of phonons in a graphene sheet. Due to the two electronic bands there are two out-of-plane phonon modes with respect to the two sublattices. One of these modes undergoes an Ising transition by spontaneously…
The origin of the large-scale stripe pattern of epitaxial silicene on the ZrB$_2$(0001) surface observed by scanning tunneling microscope experiments is revealed by first-principles calculations. Without stripes, the…
We present density functional theory calculations of the phonon-limited mobility in n-type monolayer graphene, silicene and MoS$_2$. The material properties, including the electron-phonon interaction, are calculated from first-principles.…
The electronic and vibrational properties of 2D materials are dramatically altered by the formation of a moir\'e superlattice. The lowest-energy phonon modes of the superlattice are two acoustic branches (called phasons) that describe the…
The phonon density of states (DOS) of graphene with different types of point defects (carbon isotopes, substitution atoms, vacancies) is considered. Using a solvable model which is based on the harmonic approximation and the assumption that…
The properties of pristine, free-standing graphene monolayers prepared by mechanical exfoliation of graphite are investigated. The graphene monolayers, suspended over open trenches, are examined by means of spatially resolved Raman…
The enormous stiffness and low density of graphene make it an ideal material for nanoelectromechanical (NEMS) applications. We demonstrate fabrication and electrical readout of monolayer graphene resonators, and test their response to…
It was observed recently (K. Shigekawa et al, PNAS 116, 2470 (2019)) that while monolayer iron chalcigenide FeSe on SrTiO3 (STO) substrate has a very high critical temperature, its chemical and structural "twin" material FeS=STO has a very…
Phosphorene, an emerging elemental two-dimensional (2D) direct band gap semiconductor with fascinating structural and electronic properties distinctively different from other 2D materials such as graphene and MoS2, is promising for novel…
At high magnetic fields, monolayer graphene hosts competing phases distinguished by their breaking of the approximate SU(4) isospin symmetry. Recent experiments have observed an even denominator fractional quantum Hall state thought to be…