Related papers: First-Principles-Based Thermodynamic Description o…
A simple bulk model of electron-phonon coupling in metals has been surprisingly successful in explaining experiments on metal films that actually involve surface- or other low-dimensional phonons. However, by an exact application of this…
We numerically study thermodynamic and structural properties of the one-component Gaussian core model (GCM) at very high densities. The solid-fluid phase boundary is carefully determined. We find that the density dependence of both the…
In this work we investigate temperature dependence of electronic structure of system with strong electronic correlations and strong electron-phonon interaction modeling cuprates in the frameworks of the three-band p-d-Holstein model by a…
Ultrafast laser measurements probe the non-equilibrium dynamics of excited electrons in metals with increasing temporal resolution. Electronic structure calculations can provide a detailed microscopic understanding of hot electron dynamics,…
First-principles calculation has led to significant discoveries in materials science. Half heusler (HH) alloys, which are potential thermoelectric materials have demonstrated significant improvements in thermoelectric performance owing to…
We investigate shock-compressed copper in the warm dense matter regime by means of density functional theory molecular dynamics simulations. We use neural-network-driven interatomic potentials to increase the size of the simulation box and…
An implementation of an electron temperature-dependent interaction potential for copper in a two-temperature model-molecular dynamics framework is presented. An algorithm for enforcing energy conservation when using such an interaction is…
Beta-PtO2 is a useful transition metal dioxide, but its fundamental thermodynamic and elastic properties remain unexplored. Using first-principles calculations, we systematically studied the structure, phonon, thermodynamic and elastic…
First principles electronic structure calculations based on density functional theory have been used to study the thermodynamic, structural and transport properties of solid solutions and liquid alloys of iron and oxygen at Earth's core…
We provide a detailed derivation of a recently developed first-principles approach to calculating averages in systems of interacting, spherical Brownian particles under time-dependent flow. Although we restrict ourselves to flows which are…
The temperature-dependent diffusion coefficients of interstitial helium atom in $\alpha$-Ti are predicted using the transition state theory. The microscopic parameters in the pre-factor and activation energy of the impurity diffusion…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
In this work, we investigate the temperature-dependent behavior of the pure (undoped) Cu(100) surface using first-principles calculations within the Density Functional Theory framework. One of the main objectives is to determine whether the…
We introduce a unified approach to states of matter (solid, liquid and gas) and describe the thermodynamics of the pressure-temperature phase diagram in terms of phonon excitations. We derive the effective Hamiltonian with low-energy cutoff…
Understanding the anharmonic phonon properties of crystal compounds -- such as phonon lifetimes and thermal conductivities -- is essential for investigating and optimizing their thermal transport behaviors. These properties also impact…
We study the temperature dependence of the specific heat in the periodic Anderson model as function of the on-site Coulomb interaction, hybridization, and position of the f-electrons energy level. At strong coupling (U=infinity) we use…
We demonstrate the accurate calculation of entropies and free energies for a variety of liquid metals using an extension of the two phase thermodynamic (2PT) model based on a decomposition of the velocity autocorrelation function into…
We derive from first principles an accurate homogenized description of periodic metamaterials made of magnetodielectric inclusions, highlighting and overcoming relevant limitations of standard homogenization methods. We obtain closed-form…
Tight-binding models provide great insight and are a low-cost alternative to \emph{ab initio} methods for calculation of a material's electronic structure. These models are used to calculate optical responses, including nonlinear optical…
We present here the first-principles dynamical CPA (coherent potential approximation) combined with the tight-binding LMTO LDA+U method towards quantitative calculations of the electronic structure and magnetism at finite temperatures in…