Related papers: A path-integral molecular dynamics simulation of d…
We have studied the internal friction and the relative change in the speed of sound of amorphous diamond-like carbon films prepared by pulsed-laser deposition from 0.3 K to room temperature. Like the most of amorphous solids, the internal…
Most material properties of great physical interest are directly related to nuclear dynamics, e.g. the ionic thermal conductivity, Raman/IR vibrational spectra, inelastic X-ray, and Neutron scattering. A theory able to compute from first…
Although extensive experimental and theoretical works have been conducted to understand the ballistic and diffusive phonon transport in nanomaterials recently, direct observation of temperature and thermal nonequilibrium of different phonon…
Vibrational heat transport in molecular junctions is a central issue in different contemporary research areas like Chemistry, material science, mechanical engineering, thermoelectrics and power generation. Our model system consists of a…
We present a microscopic picture rationalizing the surprisingly steep decrease of the band gap with temperature in insulators, crystalline or otherwise. The gap narrowing largely results from fluctuations of long-wavelength optical…
Molecules like water have vibrational modes with a zero-point energy well above room temperature. As a consequence, classical molecular dynamics simulations of their liquids largely underestimate the energy of modes with a higher zero-point…
Phonons, as quantized vibrational modes in crystalline materials, play a crucial role in determining a wide range of physical properties, such as thermal and electrical conductivity, making their study a cornerstone in materials science. In…
The transition probability for a one dimensional tunneling electron coupled to acoustical phonons is calculated, with the Feynman path-integral method for zero temperature. We considered a realistic electron phonon interaction (deformation…
Using pulsed photoionization the coherent spin manipulation and echo formation of ensembles of NV- centers in diamond are detected electrically realizing contrasts of up to 17 %. The underlying spin-dependent ionization dynamics are…
We present an ab-initio method to simulate the current noise in the presence of electron-vibration interactions in atomic and molecular junctions at finite temperature. Using a combination of nonequilibrium Keldysh Green's function…
To elucidate the relationship between a crystal's structure, its thermal conductivity, and its phonon dispersion characteristics, an analysis is conducted on layered diatomic Lennard-Jones crystals with various mass ratios. Lattice dynamics…
We present a rigorous and efficient approach to the calculation of classical lattice-dynamical quantities from simulations that do not require an explicit solution of the time evolution. We focus on the temperature-dependent vibrational…
The uncontrolled interaction of a quantum system with its environment is detrimental for quantum coherence. In the context of solid-state qubits, techniques to mitigate the impact of fluctuating electric and magnetic fields from the…
A theoretical study is reported of the molecular-to-atomic transition in solid hydrogen at high pressure. We use the diffusion quantum Monte Carlo method to calculate the static lattice energies of the competing phases and a…
Despite decades of extensive research on mechanical properties of diamond, much remains to be understood in term of plastic deformation mechanisms due to the poor deformability at room temperature. In a recent work in Advanced Materials, it…
Thanks to their highly coherent emission and compact form factor, single axial mode diamond Raman lasers have been identified as a valuable asset for applications including integrated quantum technology, high resolution spectroscopy or…
Anharmonic atomic motions can strongly influence the optoelectronic properties of materials but how these effects are connected to the underlying phonon band structure is not understood well. We investigate how the electronic band gap is…
In recent years, nanostructuring of dielectric and semiconducting crystals has enhanced controllability of their thermal conductivity. To carry out computational material search for nanostructured materials with desirable thermal…
Diamond bulk irradiated with a free-electron laser pulse of 6100 eV photon energy, 5 fs duration, at the $\sim 19-25$ eV/atom absorbed doses, is studied theoretically on its way to warm dense matter state. Simulations with our hybrid code…
The lattice vibrations (phonon modes) of crystals underpin a large number of material properties. The harmonic phonon spectrum of a solid is the simplest description of its structural dynamics and can be straightforwardly derived from the…