相关论文: Martensitic Transformation Precursors: Phonon Theo…
A phonon theory of precursor phenomena in martensitic phase transformations is developed. Extending Gr\"uneisen theory of thermal expansion, this theory addresses the effects of deformation-dependent low-energy phonons on the structural,…
Symmetry breaking is a central concept of Landau phase transition theory, which, however, only considers time-averaged static symmetry of crystal lattice while neglects dynamic symmetry of lattice vibrations thus fails to explain the…
We investigate the dynamical structure factor associated with lattice fluctuations in a model that approximates the manganites. It involves electrons strongly coupled to core spins, and to lattice distortions, in a weakly disordered…
We present an ab initio approach for the calculation of phonon self-energies and their fluctuation diagnostics, which allows us to identify the electronic processes behind phonon anomalies. Application to the transition-metal-dichalcogenide…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…
Ferromagnetic \nmg has unique magnetoelastic properties. These are investigated by detailed computational studies of the phonon dispersion curves for the non-modulated cubic \Ltw and tetragonal structures. For the \Ltw\ structure, a…
PbTe crystals have a soft transverse optical phonon mode in the terahertz frequency range, which is known to efficiently decay into heat-carrying acoustic phonons, resulting in anomalously low thermal conductivity. Here, we studied this…
Phonons are ubiquitous quasiparticles in solid state systems describing the quantized vibrations of a crystal lattice. Phonons play a central role in a wide range of physical phenomena, from transport to symmetry-breaking orders, such as…
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…
The degenerate Blume-Emery-Griffiths model for martensitic transformations is extended by including both structural and magnetic degrees of freedom in order to elucidate premartensitic effects. Special attention is paied to the effect of…
We have performed extensive ab initio calculations to investigate phonon dynamics and their possible role in superconductivity in BaFe2As2 and related systems. The calculations are compared to inelastic neutron scattering data that offer…
A previously proposed variational approach for momentum-conserving systems [J. Liu et.al., Phys. Rev. E 91, 042910 (2015)] is extended to systematically investigate general momentum-nonconserving nonlinear lattices. Two intrinsic identities…
We have performaed molecular dynamics simulations of Fe(80)Ni(20) alloys using an inter-atomic potential of the EAM-type which allows the simulation of the martensite-austenite transition. We present results, showing the development of an…
Historically, the soft mode theory of ferroelectric phase transitions has been developed for the high-temperature (paraelectric) phase, where the phonon mode softens upon decreasing the temperature. In the low-temperature ferroelectric…
Defying the conventional wisdom regarding first--order transitions, {\it solid--solid displacive transformations} are often accompanied by pronounced pretransitional phenomena. Generally, these phenomena are indicative of some mesoscopic…
Topological phase transitions occur when the electronic bands change their topological properties, typically featuring the closing of the bandgap. While the influence of topological phase transitions on electronic and optical properties has…
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 develop a theoretical model for polarization-selective phonon pumping induced by magnon-phonon coupling in a ferromagnetic/non-magnetic acoustic bilayer structure, focusing on the effects arising from a misalignment between the magnetic…
This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudo-potential method. Several specialized topics are treated, including…
Anharmonic effects in an atomic monolayer thin crystal with honeycomb lattice structure are investigated by analytical and numerical lattice dynamical methods. Starting from a semi-empirical model for anharmonic couplings of third and…