Related papers: Advanced Post-Processing Techniques of Molecular D…
The exposure to intense electromagnetic radiation can induce distortions and symmetry breaking in the crystal structure of solids, providing a route for the all-optical control of their properties. In this manuscript, we formulate a unified…
In crystals, molecules thermally vibrate around the periodic lattice sites. Vibrational motions are well understood in terms of phonons, which carry heat and control heat transport. The situation is notably different in disordered solids,…
Alloying is widely used as a means to fine-tune the properties of thermoelectric materials by reducing the lattice thermal conductivity. However, the effects of compositional variation on the lattice dynamics of alloy systems are not well…
Electronic structure calculations in the time domain provide a deeper understanding of nonequilibrium dynamics in materials. The real-time Boltzmann equation (rt-BTE), used in conjunction with accurate interactions computed from first…
Explicit expressions for anharmonic contributions to the thermodynamic properties with allowance for higher-order phonon-phonon interactions for closed-packed crystals are given, and the calculations for some fcc metals near the melting…
The electrons and phonons in metal films after ultra-short pulse laser heating are in highly non-equilibrium states not only between the electron sub-system and the phonon sub-system but also within the electron sub-system. An…
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…
Quantised sound waves -- phonons -- govern the elastic response of crystalline materials, and also play an integral part in determining their thermodynamic properties and electrical response (e.g., by binding electrons into superconducting…
It is a persistent problem in condensed matter physics that glasses exhibit vibrational and thermal properties that are markedly different from those of crystals. While recent works have advanced our understanding of vibrational excitations…
Point defects play a crucial role in crystalline materials as they do not only impact the thermodynamic properties but are also central to kinetic processes. While they are necessary in thermodynamic equilibrium spontaneous defect formation…
The thermal interface conductance between Al and Si was simulated by a non-equilibrium molecular dynamics method. In the simulations, the coupling between electrons and phonons in Al are considered by using a stochastic force. The results…
Phonon quasi-particles have been monumental in microscopically understanding thermodynamics and transport properties in condensed matter for decades. Phonons have one-to-one correspondence with harmonic eigenstates and their energies are…
We investigate anharmonically coupled high- and low-frequency excitations in a planar lattice of adsorbed molecules interacting with phonons of a crystal. Dephasing of high-frequency local vibrations by low-frequency resonance modes is…
We investigate the electronic and magnetic properties as well as lattice dynamics and spin-phonon coupling of $\beta$-Na$_{0.33}$V$_2$O$_5$ using temperature-dependent Raman scattering, dc-magnetization and dc-resistivity, x-ray…
We provide a comprehensive solution to the lattice dynamics problem in the two dimensional Holstein model at finite electron density and finite temperature. We work in the physically relevant adiabatic regime and vary the electron-phonon…
Damping of phonon momentum suppresses the lattice thermal conductivity (kl) through low energy acoustic-optical phonon interactions. We studied the thermal transport properties and underlying mechanism of phonon interactions in the large…
High harmonics have emerged as a powerful ultrafast probe of phonon dynamics and electron-phonon interactions in solids, with most studies focusing on odd harmonics. Here, in a pump-probe setup with variable delay, we theoretically…
Lattice vibrations in CH$_3$NH$_3$PbI$_3$ are strongly interacting, with double well instabilities present at the Brillouin zone boundary. Analysis within a first-principles lattice dynamics framework reveals anharmonic potentials with…
Atomic undercoordination, charge injection, mechanical and thermal activation mediate the properties of a material intrinsically by bond relaxation from one equilibrium to another while the phonon spectrometrics probes the ever-unexpected…
We examine coherent phonons in a strongly driven sample of optimally-doped high temperature superconductor YBa$_2$Cu$_3$O$_{7-\delta}$. We observe a non-linear lattice response of the 4.5\,THz copper-oxygen vibrational mode at high…