Related papers: Dynamical stabilization of the bcc phase in lantha…
We compute lattice dynamical properties of iron at the bcc-fcc phase transition using dynamical mean-field theory implemented with the frozen-phonon method. Electronic correlations are found to have a strong effect on the lattice stability…
We present theoretical results on the high-temperature phase stability and phonon spectra of paramagnetic bcc iron which explicitly take into account many-body effects. Several peculiarities, including a pronounced softening of the [110]…
Lattice dynamical methods used to predict phase-transformations in crystals typically evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the…
While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons…
We review our recent development of a first-principles lattice dynamics method that can treat anharmonic effects nonperturbatively. The method is based on the self-consistent phonon theory and temperature-dependent phonon frequencies can be…
It is well known that conventional harmonic lattice dynamics cannot be applied to energetically unstable crystals at 0 K, such as high temperature body centered cubic (BCC) phase of crystalline Zr. Predicting phonon spectra at finite…
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…
An accurate and easily extendable method to deal with lattice dynamics of solids is offered. It is based on first-principles molecular dynamics simulations and provides a consistent way to extract the best possible harmonic - or higher…
We investigate the lattice dynamics and thermodynamics of nonmagnetic bcc vanadium as a function of temperature and pressure, using the first principles linear response linear-muffin-tin-orbital method. The calculated phonon density of…
Tilted lattice potentials with periodic driving play a crucial role in the study of artificial gauge fields and topological phases with ultracold quantum gases. However, driving-induced heating and the growth of phonon modes restrict their…
The high pressure lattice dynamics of rhombohedral antimony have been studied by a combination of diffuse scattering and inelastic x-ray scattering. The evolution of the phonon behavior as function of pressure was analyzed by means of two…
The crystal structure and phonon dynamics of pentacene is computed with the Quasi Harmonic Lattice Dynamics (QHLD) method, based on atom-atom potential. We show that two crystalline phases of pentacene exist, rather similar in thermodynamic…
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 compute the lattice-dynamical and thermal equation of state properties of ferromagnetic bcc iron using the first principles linear response linear-muffin-tin-orbital method in the generalized-gradient approximation. The calculated phonon…
On the basis of the self-consistent phonon theory and the special displacement method, we develop an approach for the treatment of anharmonicity in solids. We show that this approach enables the efficient calculation of…
Conventional methods to calculate the thermodynamics of crystals evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the harmonic approximation, such…
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…
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,…
The phonon dispersions of the bcc and fcc phases of pure iron ({\alpha}-Fe, {\gamma}-Fe and {\delta}-Fe) at ambient pressure were investigated close to the respective phase transition temperatures. In the open bcc structure the transverse…
The description of nonequilibrium states of solids in a simplified manner is a challenge in the field of ultrafast dynamics. Here, the phonon thermalization in solids through the three-phonon scatterings is investigated by solving the…