Related papers: Graphene thermal break-down induced by anharmonic …
The mechanical properties of two-dimensional materials are important for a wide range of applications including composite and van der Waals-materials, flexible electronics and superconductivity. Several aspects are highly debated in the…
Phonon-mediated thermal conductivity, which is of great technological relevance, fundamentally arises due to anharmonic scattering from interatomic potentials. Despite its prevalence, accurate first-principles calculations of thermal…
Understanding and simulating the thermodynamic and dynamical properties of materials affected by strong ionic anharmonicity is a central challenge in material science. Much interest is in material displaying critical displacive behaviour,…
Finite-temperature properties of graphene monolayers under tensile stress have been studied by path-integral molecular dynamics (PIMD) simulations. This method allows one to consider the quantization of vibrational modes in these…
Conductivity of the defectless, perfect crystal graphene is found at the neutrality point at zero temperature and in the limit of large dielectric constant of the substrate. The steady state of the graphene with weak current is assumed to…
Theoretical frameworks used to qualitatively and quantitatively describe nuclear dynamics in solids are often based on the harmonic approximation. However, this approximation is known to become inaccurate or to break down completely in many…
An approach to compute the anharmonic peaks of the phonon dispersion curves through the ab initio calculated Hellmann-Feynman forces from a series of supercells with realistic atomic displacements of all atoms, which correspond to a given…
Phonon-phonon anharmonic effects have a strong influence on the phonon spectrum; most prominent manifestation of these effects are the softening (shift in frequency) and broadening (change in FWHM) of the phonon modes at finite temperature.…
The temperature-dependent phonons are a generalization of interatomic force constants varying in T, which as found widespread use in computing the thermal transport of materials. A formal justification for using this combination to access…
Phonon energies at finite temperatures shift away from their harmonic values due to anharmonicity. In this paper, we have realized the rigorous calculation of phonon energy shifts of silicon by three and four-phonon scattering from first…
Anharmonic lattice vibrations play a key role in many physical phenomena. They govern the heat conductivity of solids, strongly affect the phonon spectra, play a prominent role in soft mode phase transitions, allow ultrafast engineering of…
In this study we report our numerical results on finite temperature non-interacting dynamical polarization function, plasmon modes and electron energy loss function of doped single layer gapped graphene within the random phase…
We analyze the magnetic oscillations (MO) in pristine graphene, under a perpendicular magnetic field, taking into account the Zeeman effect. We consider a constant Fermi energy, such that the valence band is always full and only the…
We identify a possible mechanism of the plasmon instabilities in periodically gated two-dimensional electron systems with a modulated electron density (plasmonic crystals) under direct current. The instability occurs due to the amplified…
The anharmonicity resulted from the intrinsic phonon interaction is neglected by quasiharmonic approximation. Although the intensive researches about anharmonicity have been done, up to now the free energy contributed by the anharmonicity…
Graphene is well known for its extraordinary mechanical properties combining brittleness and ductility. While most mechanical studies of graphene focused on the strength and brittle fracture behavior, its ductility, plastic deformation, and…
Graphene, the first truly two-dimensional (one atom thin) material, possesses strongly nonlinear electrodynamic and optical properties. At low (microwave, terahertz) frequencies this results from the unique electronic property of graphene -…
Graphene quality indicators obtained by Raman spectroscopy have been correlated to the structural changes of the graphene/Germanium interface as a function of in-vacuum thermal annealing. Specifically, it is found that graphene becomes…
The thermal conductivity of monolayer graphene is an outstanding challenge with no consensus reached on its exact value and length convergence so far. We consider four-phonon scattering, phonon renormalization, and an exact solution to…
The anharmonic lattice dynamics of oxide and halide perovskites play a crucial role in their mechanical and optical properties. Raman spectroscopy is one of the key methods used to study these structural dynamics. However, despite decades…