Related papers: Temperature Effect on Phonon Dispersion Stability …
Under pressure cesium undergoes a transition from a high-pressure fcc phase (Cs-II) to a collapsed fcc phase (Cs-III) near 4.2GPa. At 4.4GPa there follows a transition to the tetragonal Cs-IV phase. In order to investigate the lattice…
We consider contribution to the phonon scattering, in the temperature range of 1K, by the dislocation kinks pinned in the random stress fields in a crystal. The effect of electron-kink scattering on the thermal transport in the normal…
We perform a Wang-Landau Monte Carlo simulation of a Cu0.5Zn0.5 order-disorder transition using 250 atoms and pairwise atom swaps inside a 5 x 5 x 5 BCC supercell. Each time step uses energies calculated from density functional theory (DFT)…
The current work reports on the elastic shear moduli, internal friction, and the specific heat of the B2 cubic ordered alloy AuZn as a function of temperature. Measurements were made on single-crystal and polycrystalline samples using…
We present an \textit{ab initio} framework to calculate anharmonic phonon frequency and phonon lifetime that is applicable to severely anharmonic systems. We employ self-consistent phonon (SCPH) theory with microscopic anharmonic force…
Motivated by unexpected reports of a 26 K superconducting transition in elemental titanium at high pressure, we carry out an accurate ab-initio study of its properties to understand the rationale for this observation. The critical…
The efficient and accurate calculation of how ionic quantum and thermal fluctuations impact the free energy of a crystal, its atomic structure, and phonon spectrum is one of the main challenges of solid state physics, especially when strong…
In semiconductors almost all heat is conducted by phonons (lattice vibrations), which is limited by their quasi-particle lifetimes. Phonon-phonon interactions represent scattering mechanisms that produce thermal resistance. In…
We develop a computational framework, based on the Boltzmann transport equation, with the ability to compute the thermal transport in nanostructured materials of any geometry using as the only input the bulk thermal conductivity…
We use our recently proposed microscopic modeling in the framework of linear response theory to investigate the complete phonon dispersion, the phonon density of states, certain phonon-induced electronic charge distributions and charge…
In this work, we investigate the microscopic mechanisms of anharmonic lattice dynamics and thermal transport in lead-free halide double perovskite Cs2AgBiBr6 from first principles. We combine self-consistent phonon calculations with bubble…
Polynomial machine learning potentials (MLPs) based on polynomial rotational invariants have been systematically developed for various systems and applied to efficiently predict crystal structures. In this study, we propose a robust…
Vibrations in materials and nanostructures at sufficiently high temperatures result in anharmonic atomic displacements, which leads to new phenomena such as thermal expansion and multiphonon scattering processes, with a profound impact on…
In silicon, lattice thermal conductivity plays an important role in a wide range of applications such as thermoelectric and microelectronic devices. Grain boundaries (GBs) in polycrystalline silicon can significantly reduce lattice thermal…
Structural, mechanical, electronic, and thermodynamic properties of fluorite and tetragonal phases of ZrH$_{2}$ are systematically studied by employing the density functional theory within generalized gradient approximation. The existence…
We present the final results of our high statistics study on the properties of bottomonium and charmonium at finite temperature. We focus on the temperature range around the crossover transition $150\leq T\leq 410$MeV, relevant for current…
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…
Lattice vibrations within crystalline solids, or phonons, provide information on a variety of important material characteristics, from thermal qualities to optical properties and phase transition behaviour. When the material contains light…
In this report, the evolution of the local atomic structure of the Zr50Nb50 melt was investigated by applying temperature (2600 to 300 K) and pressure (0 to 50 Gpa) using classical molecular dynamics simulations. To gain clear insight into…
By employing the analytic embedded-atom potentials of Mei {\it et al.} [Phys. Rev. B 43, 4653 (1991)] we have calculated the phonon dispersion spectra for six fcc metals: Cu, Ag, Au, Ni, Pd and Pt. We have also investigated thermal…