Related papers: Temperature effects on dislocation core energies i…
A first principles analysis of order-disorder transition in alloys shows that ordering energy is a function of temperature due to thermal vibrations. The inter-nuclear potential energy term converges if zero point vibrations are…
We analyze the magnetic dipole contribution to atom-surface dispersion forces. Unlike its electrical counterpart, it involves small transition frequencies that are comparable to thermal energy scales. A significant temperature dependence is…
We use first-principles electronic structure methods to calculate the electronic thermoelectric properties (i.e. due to electronic transport only) of single-crystalline bulk $n$-type silicon-germanium alloys vs Ge composition, temperature,…
Mechanical shear deformations lead, in some cases, to effects similar to those resulting from ion irradiation. Here we characterize the effects of shear velocity and temperature on amorphous silicon (\aSi) modelled using classical molecular…
The effect of radial vibrations on the properties of one or two disks confined to a circular trap in contact with a thermal reservoir are investigated. The vibrational amplitudes and energies are assumed to be quantized, with the motions…
The temperature dependence of most solid-state properties is dominated by lattice vibrations, but metals display notable purely electronic effects at low temperature, such as the linear specific heat and the linear entropy, that were…
We have calculated numerically electron exchange, correlation energies and dynamical polarization function for newly discovered silicene, germanene and black phosphorus (BP), consisting of puckered layers of elemental phosphorus atoms,…
We study the effects of atomic vibrations on the solid-state chemical shielding tensor using first principles density functional theory calculations. At the harmonic level, we use a Monte Carlo method and a perturbative expansion. The Monte…
Semiconductor materials are the foundation of modern electronics, and their functionality is dictated by the interactions between fundamental excitations occurring on (sub-)picosecond timescales. Using time-resolved Raman spectroscopy and…
The ultra-wide bandgap of diamond distinguishes it from other semiconductors, in that all known defects have deep energy levels that are inactive at room temperature. Here, we present the effect of deep defects on the mechanical energy…
Laser pulses with a duration of the order of femtoseconds lead to a strong excitation, heating and potentially to ablation of the irradiated material. During the time of strong excitation, the interaction of the atoms and thus the material…
When the energy content of a resonant mode of a crystalline solid in thermodynamic equilibrium is directly measured, assuming that quantum effects can be neglected it coincides with temperature except for a proportionality factor. This is…
We study the effects of temperature on the band structure of the Bi$_2$Se$_3$ family of topological insulators using first-principles methods. Increasing temperature drives these materials towards the normal state, with similar…
We compute the transient dynamics of phonons in contact with high energy "hot" charge carriers in 12 polar and non-polar semiconductors, using a first-principles Boltzmann transport framework. For most materials, we find that the decay in…
The dynamics of the luminescence decay from germanium nanocrystals embedded in crystalline silicon has been studied for temperatures varied between 16 K and room temperature. At room temperature the characteristic decay time is of the order…
Ultrafast laser excitation can induce fast increases of the electronic subsystem temperature. The subsequent electronic evolutions in terms of band structure and energy distribution can determine the change of several thermodynamic…
The electron-phonon interaction contribution to the electronic energies is included in density functional total energy calculations with ab initio pseudopotentials via the Allen formalism [Phys. Rev. B 18, 5217 (1978)] to obtain temperature…
We investigate a temperature-based model, called extended two-temperature model (eTTM), that describes the electronic non-equilibrium and its effect on energy dissipation in metals after ultrashort laser excitation. We derive and discuss…
Despite the widespread use of silicon in modern technology, its peculiar thermal expansion is not well-understood. Adapting harmonic phonons to the specific volume at temperature, the quasiharmonic approximation, has become accepted for…
Silicon and germanium are perhaps the two most well-understood semiconductor materials in the context of solid state device technologies and more recently micromachining and nanotechnology. Meanwhile, these two materials are also important…