Related papers: The Debye-Waller factor of stabilized delta-Pu
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 role of electron-phonon scattering in thermoelectric transport has been paid much attention, especially in multivalley systems. By investigating a two-valley model with electron-phonon coupling, we find three electron transport regimes…
Ab initio calculations based on the Density Functional Theory are used to show that the Debye frequency is a linear function of density to a high accuracy for several elemental solids at pressures (at least) up to 360 GPa. This implies that…
We study, within a framework of the classical fields approximation, the static structure factor of a weakly interacting Bose gas at thermal equilibrium. As in a recent experiment (R. Schley et al., Phys. Rev. Lett. 111, 055301 (2013)), we…
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 report an anomalous temperature-induced transition in thermal conductivity in germanene monolayer around a critical temperature $T_c = 350 \, \text{K}$. Equilibrium molecular dynamics simulations reveal a transition from $\kappa \sim…
This work presents a comprehensive investigation of the HH alloy NaVAs using first - principles methods, emphasizing its potential applications in various fields, including spintronics, thermoelectrics, and optoelectronics. We utilized…
We have measured the heat capacities of $\delta-$Pu$_{0.95}$Al$_{0.05}$ and $\alpha-$Pu over the temperature range 2-303 K. The availability of data below 10 K plus an estimate of the phonon contribution to the heat capacity based on recent…
The temperature dependent effective potential (TDEP) method is generalized beyond pair interactions. The second and third order force constants are determined consistently from ab initio molecular dynamics simulations at finite temperature.…
The demagnetization factors for randomly packed spherical particle powders with different porosities, sample aspect ratios and monodisperse, normal and log-normal particle size distributions have been calculated using a numerical model. For…
Combining a precise ab initio electron band structure calculation of the TiO2 rutile structure with the temperature evolution of the Ti mean-square displacements, we reproduce a puzzling temperature increase of the electric field gradient…
Spin-flip Eliashberg function $\alpha_S^2F$ and temperature-dependent spin relaxation time $T_1(T)$ are calculated for aluminum using realistic pseudopotentials. The spin-flip electron-phonon coupling constant $\lambda_S$ is found to be…
We present an ab-initio study of the temperature dependent elastic constants of BAs, a semiconductor that exhibits ultra-high thermal conductivity and is under investigation for thermal management in electronics. We test the consistency of…
We theoretically investigate the dynamical stability of one-dimensional fullerene polymers by computing the phonon dispersion relations within the atomistic approach. We find that only seven models among 54 models proposed previously [J.…
We consider an electron-phonon system in two and three dimensions on square, hexagonal and cubic lattices. The model is a modification of the standard Holstein model where the optical branch is appropriately curved in order to have a…
The van der Waals coefficients for the alkali-metal atoms from Na to Fr interacting in their ground states, are calculated using relativistic ab initio methods. The accuracy of the calculations is estimated by also evaluating atomic static…
We propose an efficient scheme, which combines density functional theory (DFT) with deep potentials (DP), to systematically study the convergence issues of the computed electronic thermal conductivity of warm dense Al (2.7 g/cm$^3$,…
The stability of five finite difference-time domain (FD-TD) schemes coupling Maxwell equations to Debye or Lorentz models have been analyzed in [1] (P.G. Petropoulos, "Stability and phase error analysis of FD-TD in dispersive dielectrics",…
We extend the theory of shot noise in coherent metals to shot noise in strange metals without quasiparticle excitations. This requires a generalization of the Boltzmann equation with a noise source to distribution functions which depend…
The pressure-induced phase transition, elasticity behavior, thermodynamic properties, and $P\mathtt{-}T$ phase diagram of $\alpha$, $\omega$, and $\beta$ equiatomic HfTi alloy are investigated using first-principles density-functional…