Related papers: Compressive sensing lattice dynamics. II. Efficien…
We calculate the phonon-dispersion relations of several two-dimensional materials and diamond using the density-functional based tight-binding approach (DFTB). Our goal is to verify if this numerically efficient method provides sufficiently…
Phonon anharmonicity is ubiquitous in real materials and is crucial for understanding thermal properties and phase stability. In this work, we show that anharmonic phonon modes can be obtained by maximizing their vibration stability during…
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…
The recently developed self consistent {\it ab initio} lattice dynamical method (SCAILD) has been applied to the high temperature bcc phase of La and Th which are dynamically unstable at low temperatures. The bcc phase of these metals 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…
Soft phonon modes in tetragonal CeCoSi, which undergoes a structural transition at $T_0=12$ K followed by antiferromagnetic order at $T_{\text{N}}=9.5$ K, have been investigated using high-resolution inelastic x-ray scattering. Pronounced…
The breakdown of translational symmetry at heterointerfaces leads to the emergence of new phonon modes localized near the interface. These interface phonons play an essential role in thermal/electrical transport properties in devices…
We investigate an alternative to the Sequential Propagator Method used in Lattice QCD calculations of semileptonic form factors. We replace the sequential propagator with a stochastic propagator so that, in principle, all momentum and sink…
The lattice dynamics in substitutional disordered alloys with constituents having large size differences is driven by strong disorder in masses, inter-atomic force constants and local environments. In this letter, a new first-principles…
We present a new Monte Carlo method for obtaining solutions of the Boltzmann equation for describing phonon transport in micro and nanoscale devices. The proposed method can resolve arbitrarily small signals (e.g. temperature differences)…
Inelastic scattering experiments are key methods for mapping the full dispersion of fundamental excitations of solids in the ground as well as non-equilibrium states. A quantitative analysis of inelastic scattering in terms of phonon…
We present a phenomenological force-constant model developed for the description of lattice dynamics of sp2 hybridized carbon networks. Within this model approach, we introduce a new set of parameters to calculate the phonon dispersion of…
Phonon coherence elucidates the propagation and interaction of phonon quantum states within superlattice, unveiling the wave-like nature and collective behaviors of phonons. Taking MoSe$_2$/WSe$_2$ lateral heterostructures as a model…
A new formula for the effective quasistatic speed of sound $c$ in 2D and 3D periodic materials is reported. The approach uses a monodromy-matrix operator to enable direct integration in one of the coordinates and exponentially fast…
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 investigate theoretically and numerically the coupling between elastic and localized surface plasmon modes in a system of gold nanocylinders separated from a thin gold film by a dielectric spacer of few nanometers thickness. That system…
Fast and accurate predictions of the spatiotemporal distributions of temperature are crucial to the multi-scale thermal management and safe operation of microelectronic devices. To realize it, an efficient semi-implicit Lax-Wendroff kinetic…
We use a path integral approach to calculate the superfluid density of a Bose lattice gas in the limit where the number of atoms per site is large. Our analytical expressions agree with numerical results on small systems for low…
We study the effect of nanoscale precipitates on lattice thermal conduction in thermoelectric PbTe using a combination of ab-initio phonon calculations and molecular dynamics. We take into account the effects of mass difference and change…
First-principles based lattice models allow the modeling of ab initio thermodynamics of crystalline mixtures for applications such as the construction of phase diagrams and the identification of ground state atomic orderings. The recent…