Related papers: Reliable lattice dynamics from an efficient densit…
We present phonon dispersions, element-resolved vibrational density of states (VDOS) and corresponding thermodynamic properties obtained by a combination of density functional theory (DFT) and nuclear resonant inelastic X-ray scattering…
Propagating atomic vibrational waves, phonons, rule important thermal, mechanical, optoelectronic and transport characteristics of materials. Thus the knowledge of phonon dispersion, namely the dependence of vibrational energy on momentum…
We show that a lattice formulation of density-functional theory (DFT), guided by renormalization-group concepts, can be used to obtain numerical predictions of energy gaps, spin-density profiles, critical exponents, sound velocities,…
We employ a combined experimental-theoretical study of the first- and second-order Raman modes of monoclinic $\beta$-Ga$_{2}$O$_{3}$. The investigated materials is of particular interest due to its deep-UV bandgap paired with a high…
Conducting precise electronic-vibrational dynamics simulations of molecular systems poses significant challenges when dealing with realistic environments composed of numerous vibrational modes. Here, we introduce a technique for the…
We have examined the commonly used Tersoff and Brenner empirical interatomic potentials in the context of the phonon dispersions in graphene. We have found a parameter set for each empirical potential that provides improved fits to some…
Thermoelectrics are a promising class of materials for renewable energy owing to their capability to generate electricity from waste heat, with their performance being governed by a competition between charge and thermal transport. A…
We develop a computational framework, based on the Boltzmann transport equation, with the ability to compute the thermal transport in nanostructured materials of any geometry using as the only input the bulk thermal conductivity…
We investigate the lattice dynamics and thermodynamics of nonmagnetic bcc vanadium as a function of temperature and pressure, using the first principles linear response linear-muffin-tin-orbital method. The calculated phonon density of…
We report the development of a forcefield capable of reproducing accurate lattice dynamics of metal-organic frameworks. Phonon spectra, thermodynamic and mechanical properties, such as free energies, heat capacities and bulk moduli, are…
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…
The elastodynamic response of finite 3D phononic structures is analyzed by means of comparing experimental findings obtained through a laser Doppler vibrometry-based methodology and theoretical computations performed with the…
Ion diffusion is important in a variety of applications, yet fundamental understanding of the diffusive process in solids is still missing, especially considering the interaction of lattice vibrations (phonons) and the mobile species. In…
We present a new method to describe the kinetics of driven lattice gases with particle-particle interactions beyond hard-core exclusions. The method is based on the time-dependent density functional theory for lattice systems and allows one…
Single-crystal diffuse scattering data have been collected at room temperature on synthetic titanite using both neutrons and high-energy X-rays. A simple ball-and-springs model reproduces the observed diffuse scattering well, confirming its…
We report the lattice dynamics of transition metal thin films by using the ultrafast electron diffraction. We observe a suppression of the diffraction intensity in a few picosecond after the photoexcitation, which is directly interpreted as…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
Machine learning for materials discovery has largely focused on predicting an individual scalar rather than multiple related properties, where spectral properties are an important example. Fundamental spectral properties include the phonon…
Plasmons, collective excitations of electrons in solids, are associated with strongly confined electromagnetic fields, with wavelengths far below the wavelength of photons in free space. This strong confinement promises the realization of…
The impact of lattice type, period, porosity and thickness of two-dimensional silicon phononic crystals on the reduction of thermal conductance by coherent modification of phonon dispersion is investigated using the theory of elasticity and…