Related papers: Phonon Life-times from first principles self consi…

Phonons-quantized vibrational modes in crystalline structures-govern phenomena ranging from thermal and mechanical transport to quantum mechanics. In recent years, a new class of artificial materials called phononic crystals has emerged,…

Two-dimensional (2D) ZrS2 monolayer (ML) has emerged as a promising candidate for thermoelectric (TE) device applications due to its high TE figure of merit, which is mainly contributed by its inherently low lattice thermal conductivity.…

Acoustic phonons in piezoelectric materials strongly couple to electrons through a macroscopic electric field. We show that this coupling leads to a momentum-dependent divergence of the Fan-Migdal electron linewidth. We then develop a…

Density Functional Theory (DFT) calculations not only allow to predict the vibrational and optical properties of solids but also to understand and disentangle the mechanisms playing a key role in the generation of coherent optical phonons.…

We review recent progress in the calculation of the decay constants $f_{D}$ and $f_{D_s}$ from lattice QCD. We focus particularly on simulations with $N_f=2+1$ and $N_f=2+1+1$ and simulations with close to physical light quark masses.

We synthesize sub-THz longitudinal quasi-monochromatic acoustic phonons in a SrTiO$_3$ single crystal using a SrRuO$_3$/SrTiO$_3$ superlattice as an optical-acoustic transducer. The generated acoustic phonon spectrum is determined using…

Here, we present the phonon calculations for thermodynamic properties, thermal expansion and lattice thermal conductivity of Fe$_{2}$VAl in the temperature range of $300-800$ K and compared with existing experiment. Phonon dispersion is…

We formulate an ab initio downfolding scheme for electron-phonon coupled systems. In this scheme, we calculate partially renormalized phonon frequencies and electron-phonon coupling, which include the screening effects of high-energy…

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…

The phonon modes at finite temperature in graphene and single-walled carbon nanotubes (SWCNT) are investigated by the mode projection technique combined with molecular dynamics simulation. It is found that the quadratic phonon spectrum of…

We use the methods of topological quantum chemistry to explore the topology of phonons on time-reversal symmetric crystals with the structure of the planar honeycomb (layer group $p6/mmm$). This approach is not tied to a particular model of…

The first order standard perturbation theory combined with ab initio projector augmented wave operator challenges the realization of the standard Sternheimer equation with linear computational efficiency. This efficiency motivates us to…

The efficient and accurate calculation of how ionic quantum and thermal fluctuations impact the free energy of a crystal, its atomic structure, and phonon spectrum is one of the main challenges of solid state physics, especially when strong…

Intrinsic localized modes or discrete breathers are investigated by molecular dynamics simulations in free-standing graphene. Discrete breathers are generated either through thermal quenching of the graphene lattice or by proper…

A class of algorithms in discrete space and continuous time for Brownian first passage time estimation is considered. A simple algorithm is derived that yields exact mean first passage times (MFPT) for linear potentials in one dimension,…

We investigate the temperature dependence of the frequency and linewidth of the triply-degenerate T$_{2g}$ zone-centered optical phonon in flux-grown ceria and hydrothermally-synthesized thoria single crystals from room temperature to 1273…

We present a constrained density functional perturbation theory scheme for the calculation of structural and harmonic vibrational properties of insulators in the presence of an excited and thermalized electron-hole plasma. The method is…

We study the lifetime of single-particle excitations in a dilute homogeneous Bose-Einstein condensate at zero temperature based on a self-consistent perturbation expansion of satisfying Goldstone's theorem and conservation laws…

Intrinsic limits to device performance arise from fundamental material properties that define the best achievable operation, independent of engineering constraints. In GaN high-electron-mobility transistors (HEMTs), hot longitudinal optical…

Using an atomistic model that simultaneously treats the dynamics of translational and spin degrees of freedom, we perform combined molecular and spin dynamics simulations to investigate the mutual influence of the phonons and magnons on…