Related papers: First-Principles Lattice Dynamics Method for Stron…
Anomalous thermal expansion behaviour of several open frame-work compounds has been extensively investigated using the techniques of inelastic neutron scattering and lattice dynamics. These compounds involve increasing level of structural…
Possible variations in the dynamical behaviour of LiYF$_{4}$ due to its several structural changes under pressure are examined by making use of the complementary techniques of quasi-harmonic lattice dynamics and molecular dynamics…
We propose a variational approach to study renormalized phonons in momentum conserving nonlinear lattices with either symmetric or asymmetric potentials. To investigate the influence of pressure to phonon properties, we derive an inequality…
We study heat conduction in one dimensional (1D) anharmonic lattices analytically and numerically by using an effective phonon theory. It is found that every effective phonon mode oscillates quasi-periodically. By weighting the power…
The design and fabrication of phononic crystals (PnCs) hold the key to control the propagation of heat and sound at the nanoscale. However, there is a lack of experimental studies addressing the impact of order/disorder on the phononic…
Diffusion is the underlying mechanism for many complicated materials phenomena, and understanding it is basic to the discovery of novel materials with desired physical and mechanical properties. Certain groups of solid phases, such as the…
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…
We apply the model introduced in Phys. Rev. B 75, 064202 (2007), cond-mat/0610469, to calculate the anisotropy effect in the interaction of two level systems with phonons in disordered crystals. We particularize our calculations to cubic…
We report the effects of lattice dynamics on thermodynamic stability of binary $R_{1-x}$Fe$_x$ $(0<x<1)$ compounds ($R$: rare-earth elements, Y, Ce, Nd, Sm, and Dy) at finite temperature predicted by first-principles calculation based on…
The anharmonic contribution to phonon lifetime and its temperature dependence is calculated from first principle in C, Si and Ge using third-order density-functional perturbation theory. Good agreement with available experimental data is…
Phonon interactions from lattice anharmonicity govern thermal properties and heat transport in materials. These interactions are described by n-th order interatomic force constants (n-IFCs), which can be viewed as high-dimensional tensors…
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 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 developed a method which performs the coupled adiabatic spin and lattice dynamics based on the tight-binding electronic structure model, where the intrinsic magnetic field and ionic forces are calculated from the converged…
A detailed description of a method for calculating static linear-response functions in the problem of lattice dynamics is presented. The method is based on density functional theory and it uses linear muffin-tin orbitals as a basis for…
One dimentional strongly nonlinear phononic crystals were assembled from chains of PTFE (polytetrafluoroethylene) and stainless steel spheres with gauges installed inside the beads. Trains of strongly nonlinear solitary waves were excited…
The coupling of various charmonium mesons to a photon is studied using lattice QCD, giving access to radiative form factors and transitions, and probing the mesons' structure. Methods are developed which allow the robust determination of…
We start from the polynomic interatomic potentials introduced by Wojde{\l} et al. [J. Phys. Condens. Matt. 25, 305401(2013)] and take advantage of one of their key features -- namely, the linear dependence of the energy on the potential's…
In this paper, thermal conductivity of crystalline GaAs is calculated using first-principles lattice dynamics. The harmonic and cubic force constants are obtained by fitting them to the force-displacement data from density functional theory…
We here numerically investigate the heat transport behavior in a one-dimensional lattice with a soft-type (ST) anharmonic interparticle interaction. It is found that with the increase of system's temperature, while the introduction of ST…