Related papers: First-Principles Lattice Dynamics Method for Stron…
We propose an effective phonon treatment in one dimensional momentum-conserved lattice system with asymmetric interparticle interaction potentials. Our strategy is to divide the potential into two segments by the zero-potential point, and…
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…
In this work we explore the phase diagram of the binary Nb-S system from ambient pressures up to 250 GPa using $ab$ $initio$ evolutionary crystal structure prediction. We find several new stable compositions and phases, especially in the…
Phonon energies at finite temperatures shift away from their harmonic values due to anharmonicity. In this paper, we have realized the rigorous calculation of phonon energy shifts of silicon by three and four-phonon scattering from first…
In this paper we revisit the onset of the instability of the solid state in classical systems within self-consistent phonon theory (SCPT). Spanning the whole phase diagram versus volume and versus pressure, we identify two different kinds…
Cubic phonon interactions are now regularly computed from first principles, and the quartic interactions have begun to receive more attention. Given this realistic anharmonic vibrational Hamiltonian, the classical phonon Green's function…
We present a vibrational dynamical mean-field theory (VDMFT) of the dynamics of atoms in solids with anharmonic interactions. Like other flavors of DMFT, VDMFT maps the dynamics of a periodic anharmonic lattice of atoms onto those of a…
Time-resolved diffuse scattering experiments have gained increasing attention due to their potential to reveal non-equilibrium dynamics of crystal lattice vibrations with full momentum resolution. Although progress has been made in…
The lattice thermal conductivity plays a key role in the performance of thermoelectric materials, where the lower values lead to a higher figure of merit values. Two-dimensional group III-VI monolayers such as InTe are promising materials…
We study transient thermal processes in infinite harmonic crystals with complex (polyatomic) lattice. Initially particles have zero displacements and random velocities such that distribution of temperature is spatially uniform. Initial…
The anharmonicity of the acoustic phonon dispersion of graphene has been studied by the harmonic linear response (HLR) approach at finite temperature. This is a non-perturbative method based on the linear response of the system to applied…
We calculate the thermal conductivity (\k{appa}) of both bulk crystalline and single-chain polyethylene (PE) using the first-principles-based anharmonic lattice dynamics. Despite its low \k{appa} in amorphous state, the predicted bulk…
We use a hybrid strategy to obtain anharmonic frequency shifts and lifetimes of phonon quasi-particles from first principles molecular dynamics simulations in modest size supercells. This approach is effective irrespective of crystal…
High-harmonic generation in solids has emerged as a powerful probe of ultrafast electron dynamics and lattice motion, and recent theoretical work has suggested that thermally driven lattice fluctuations can act as an effective source of…
We examine quantum decay of localized vibrations in anharmonic crystal lattice. The theory which describes two-phonon anharmonic relaxation can be applied both to local modes associated with substitutional impurity and to intrinsic local…
A first-principles method, based on density functional perturbation theory, is presented for computing the leading order tunability of high-dielectric-constant materials.
In recent years, the fundamental physics of spin-thermal (i.e., magnon-phonon) interaction has attracted significant experimental and theoretical interests given its potential paradigm-shifting impacts in areas like spin-thermoelectrics,…
Inelastic neutron scattering measurements on silver oxide (Ag$_2$O) with the cuprite structure were performed at temperatures from 40 to 400\,K, and Fourier transform far-infrared spectra were measured from 100 to 300\,K. The measured…
We use first-principles techniques to re-examine the suggestion that transitions seen in high-P experiments on Mo are solid-solid transitions from the bcc structure to either the fcc or hcp structures. We confirm that in the harmonic…
We consider a one-dimensional mono-atomic lattice with random perturbations of masses spread over a finite number of particles. Assuming Newtonian dynamics and linear nearest-neighbour interactions and allowing for a provision of pinning…