Related papers: Lattice Dynamics and Thermal Equation of State of …
Quantitative knowledge of electron-phonon coupling is important for many applications as well as for the fundamental understanding of nonequilibrium relaxation processes. Time-resolved diffraction provides direct access to this knowledge…
Diamond is used extensively as a component in high energy density experiments, but existing equation of state (EOS) models do not capture its observed response to dynamic loading. In particular, in contrast with first principles theoretical…
We have investigated the thermal equation of state of tantalum from first principles using the Linearized Augmented Plane Wave (LAPW) and pseudopotential methods for pressures up to 300 GPa and temperatures up to 10000 K. The equation of…
Understanding the non-equilibrium behavior of stainless steel under extreme electronic excitation remains a critical challenge for laser processing and radiation science. We employ a hybrid framework integrating density-functional tight…
I report on a study of finite temperature QCD by the CP-PACS Collaboration toward a precise determination of the equation of state with dynamical u,d quarks. Based on a systematic simulation using improved Wilson-type quarks on lattices…
Thermal properties of low-density neutron matter are investigated by determinantal quantum Monte Carlo lattice calculations on 3+1 dimensional cubic lattices. Nuclear effective field theory (EFT) is applied using the pionless single- and…
We propose an improvement of the differential method for the computation of the equation of state of QCD from lattice simulations. In contrast to the earlier differential method our technique yields positive pressure for all temperatures…
The lattice thermal conductivity ($\kappa$) of two ceramic materials, cerium dioxide (CeO$_2$) and magnesium oxide (MgO), is computed up to 1500 K using first principles and the phonon Boltzmann Transport Equation (PBTE) and compared to…
We use ultrafast optical spectroscopy to investigate the electronic and lattice dynamics of the charge-density wave (CDW) material 1$T$-TiSe$_2$ across various temperatures and pump fluences. We reveal a close relationship between the…
We provide a comprehensive solution to the lattice dynamics problem in the two dimensional Holstein model at finite electron density and finite temperature. We work in the physically relevant adiabatic regime and vary the electron-phonon…
In the present communication we consider the one-dimensional (1D) isotopically disordered lattice with the harmonic potential. Our analytical method is adequate for any 1D lattice where potential energy can be presented as the quadratic…
The lattice thermal conductivity ($\kappa_{\ell}$) is a key materials property in power electronics, thermal barriers, and thermoelectric devices. Identifying a wide pool of compounds with low $\kappa_{\ell}$ is particularly important in…
We perform density functional theory (DFT) calculations of five solid phases and the liquid phase of tin. The calculations include cold curves of the five solid phases, phonon calculations in the quasi-harmonic approximation over a range of…
We compute the c/a lattice strain versus temperature for nonmagnetic hcp iron at high pressures using both first-principles linear response quasiharmonic calculations based on the full potential linear-muffin-tin-orbital (LMTO) method and…
Lattice parameter, electronic structure, mechanical and thermodynamic properties of ThN are systematically studied using the projector-augmented-wave method and the generalized gradient approximation based on the density functional theory.…
Elastic constants and zone-boundary phonon frequencies of gold are calculated by total energy electronic structure methods to twofold compression. A generalized force constant model is used to interpolate throughout the Brillouin zone and…
In a dense plasma environment, the energy levels of an ion shift relative to the isolated ion values. This shift is reflected in the optical spectrum of the plasma and can be measured in, for example, emission experiments. In this work, we…
We propose a new variant of the operator method for the computation of the equation of state of QCD, which yields positive pressure for all temperatures and all values of temporal lattice spacings. Using this new method, we calculate the…
The Equation of State of Quantum Chromodynamics with $N_f=3$ flavours is determined non-perturbatively with a precision of about $0.5\%-1.0\%$ in the range of temperatures between 3 GeV and 165 GeV. The computation is carried out by…
Based on universal arguments it is believed that there is a critical point (E) in QCD on the temperature (T) versus chemical potential (\mu) plane, which is of extreme importance for heavy-ion experiments. Using finite size scaling and a…