Related papers: Lattice Dynamics and Thermal Equation of State of …
The lattice thermal conductivity ($\kappa_{\rm L}$) of PbTiO$_3$ (PTO) is estimated using a combination of {\em ab initio} calculations and semiclassical Boltzmann transport equation. The computed $\kappa_{\rm L}$ is remarkably low, nearly…
Photoexcitation of metallic nanostructures with short optical pulses can drive non-thermal electronic states, which, upon decay, lead to elevated electronic temperatures ($T_e \gtrapprox 1000\,\mathrm{K}$) eventually equilibrating with the…
We propose a new semiclassical approach based on the dynamical mean field theory to treat the interactions of electrons with local lattice fluctuations. In this approach the classical (static) phonon modes are treated exactly whereas the…
We investigate the entanglement properties of thermal states of the harmonic lattice in one, two and three dimensions. We establish the value of the critical temperature for entanglement between neighbouring sites and give physical reasons.…
Lattice dynamical methods used to predict phase-transformations in crystals typically evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the…
We investigate the energy loss characteristics of warm dense matter (WDM) and dense plasmas concentrating on the influence of electronic correlations. The basis for our analysis is a recently developed ab initio Quantum Monte-Carlo (QMC)…
The complex Fermi surfaces of transition-metal dichalcogenides (TMDCs) challenge the standard Peierls-instability-driven charge-density-wave (CDW) formation. Recently, evidence has been accumulating of a prominent role of ionic thermal…
The dynamics of thermal and non-thermal lattice deformation of nanometer thick polycrystalline aluminum film has been studied by means of femtosecond (fs) time-resolved electron diffraction. We utilized two different pump wavelengths: 800…
In this paper we develop a method introduced by one of us to study metastable states in spin glasses. We consider a `potential function' defined as the free energy of a system at a given temperature $T$ constrained to have a fixed overlap…
The elastic properties and lattice dynamics of Ti$_2$AlC, Ti$_2$AlN, Ti$_2$GaC, Ti$_2$GaN, Ti$_2$PbC, Ti$_2$CdC and Ti$_2$SnC have been investigated using the density functional theory within the generalized gradient approximations as…
This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudo-potential method. Several specialized topics are treated, including…
Ru and Rh are interesting cases for comparing equations of state (EOS), because most general purpose EOS are semi-empirical, relying heavily on shock data, and none has been reported for Ru. EOS were calculated for both elements using…
We propose a kinetic model of transient nonequilibrium phenomena in metals exposed to ultrashort laser pulses when heated electrons affect the lattice through direct electron-phonon interaction. This model describes the destruction of a…
The free energy and other thermodynamic properties of hexagonal-close-packed iron are calculated by direct {\em ab initio} methods over a wide range of pressures and temperatures relevant to the Earth's core. The {\em ab initio}…
Lattice thermal conductivity of Cu$_2$O was studied using ab initio density functional methods. The performance of generalized gradient approximation, GGA-PBE, and PBE0 exchange-correlation functionals was compared for various electronic…
Lattice dynamical methods used to predict phase transformations in crystals typically deal with harmonic phonon spectra and are therefore not applicable in important situations where one of the competing crystal structures is unstable in…
We calculate thermodynamic quantities of HP lattice proteins by means of a multicanonical chain growth algorithm that connects the new variants of the Pruned-Enriched Rosenbluth Method (nPERM) and flat histogram sampling of the entire…
Crystal lattice structure is present in stellar compact objects, such as white dwarf stars and in the crust of neutron stars. These structures can be described by a body-centered cubic crystal, which is formed by ions due to Coulombian…
We consider two high-frequency thermal processes in uniformly heated harmonic crystals relaxing towards equilibrium: (i) equilibration of kinetic and potential energies and (ii) redistribution of energy among spatial directions. Equation…
The equation of state (EOS) of the solar interior is accurately and smoothly determined from \textit{ab initio} simulations named quantum Langevin molecular dynamics (QLMD) in the pressure range of $58 \leq P \leq 4.6\times10^5$ Mbar at the…