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First-principles phonon calculations along with Kohn-Sham density functional theory (DFT) is an essential tool to study the lattice dynamics, thermodynamical properties and phase-transitions of materials. The two full-Heusler compounds…

Detailed understanding of vibrational heat transfer mechanisms between solids is essential for the efficient thermal engineering and control of nanomaterials. We investigate the frequency dependence of anharmonic scattering and interfacial…

We consider diffusion of vibrations in 3d harmonic lattices with strong force-constant disorder. Above some frequency w_IR, corresponding to the Ioffe-Regel crossover, notion of phonons becomes ill defined. They cannot propagate through the…

Grimme's DFT-D dispersion contribution to interatomic forces constants, required for the computation of the phonon band structures in density-functional perturbation theory, has been derived analytically. The implementation has then been…

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…

The vibrational properties of semiconducting graphene buffer layer epitaxially grown on hexagonal silicon carbide are determined using first-principles calculations on a realistic structural model. Despite the important chemical and…

Atom scattering is becoming recognized as a sensitive probe of the electron-phonon interaction parameter $\lambda$ at metal and metal-overlayer surfaces. Here, the theory is developed linking $\lambda$ to the thermal attenuation of atom…

The diffraction of fast atoms at grazing incidence on crystal surfaces (GIFAD) was first interpreted only in terms of elastic diffraction from a perfectly periodic rigid surface with atoms fixed at equilibrium position. Recently, a new…

In this work, we have studied the electronic structure of a promising thermoelectric half-Heusler FeVSb using FP-LAPW method and SCAN meta-GGA including spin-orbit coupling. Using the obtained electronic structure and transport calculations…

We investigated the lattice dynamics of the unconventional superconductor LiFeAs using inelastic neutron scattering experiments and density-functional theory (DFT) calculations. By comparing the neutron scattering intensities with…

We use variable-temperature x-ray thermal diffuse scattering and inelastic scattering to investigate the lattice dynamics in single crystals of multiferroic CaMn7O12 which undergo a series of orbital and magnetic transitions at low…

We investigated the crystal structure and lattice excitations of the ternary intermetallic stannide Ca3Ir4Sn13 using neutron and x-ray scattering techniques. For T > T* ~ 38 K the x-ray diffraction data can be satisfactorily refined using…

The coherent quantum effect becomes increasingly important in the heat dissipation bottleneck of semiconductor nanoelectronics with the characteristic size shrinking down to few nano-meters scale nowadays. However, the quantum mechanical…

This work presents the first principles calculations of the lattice thermal conductivity degradation due to point defects in thorium dioxide using an alternative solution of the Pierels-Boltzmann transport equation. We have used the…

We investigate the temperature dependence of photon coherence properties through two photon interference (TPI) measurements from a single QD under resonant excitation. We show that the loss of indistinguishability is only related to the…

Single crystals of a ternary relaxor ferroelectric system, 0.29Pb(In1/2Nb1/2)O3-0.45Pb(Mg1/3Nb2/3)O3-0.26PbTiO3, have been studied using triple-axis based elastic and inelastic neutron scattering. Elastic diffuse scattering confirms the…

Acoustic devices play an important role in classical information processing. The slower speed and lower losses of mechanical waves enable compact and efficient elements for delaying, filtering, and storing of electric signals at radio and…

We have measured the heat conduction between 0.05 K and 1.0 K of high purity silicon wafers carrying on their polished faces a variety of thin dielectric films and polycrystalline thin metallic films. Using a Monte Carlo simulation to…

Amorphous solids manifest puzzling effects of mysterious degrees of freedom that give rise to a heat capacity and phonon scattering in great excess over what would be expected for a solid that has a unique vibrational ground state. Of…

X-ray photoelectron diffraction is a powerful tool for determining the structure of clean and adsorbate-covered surfaces. Extending the technique into the ultrafast time domain will open the door to studies as diverse as the direct…