Related papers: Brillouin zone unfolding method for effective phon…
The phonon-assisted sticking rate of slow moving atoms impinging on an elastic membrane at nonzero temperature is studied analytically using a model with linear atom-phonon interactions, valid in the weak coupling regime. A perturbative…
For over a century, x-ray scattering has been the most powerful tool for determining the equilibrium structure of crystalline materials. Deviations from perfect periodicity, for example due to thermal motion of the atoms, reduces the…
Machine-learning interatomic potentials are widely used as computationally efficient surrogates for density functional theory in atomistic simulations, enabling large-scale, long-time modeling of materials systems. We investigate how…
Brillouin scattering has applications ranging from signal processing, sensing and microscopy, to quantum information and fundamental science. Most of these applications rely on the electrostrictive interaction between light and phonons.…
We investigate the Fano-type line shape of the Ba mode of Y_{1-x}Ca_xBa_2Cu_3O_{6+y} films observed in Raman spectra with A_1g symmetry. The line shape is described with an extended Fano formula that allows us to obtain the bare phonon…
Interface modes have been widely explored in the field of electronics, optics, acoustics and nanophononics. One strategy to generate them is band inversion in one-dimensional superlattices. Most realizations of this type of topological…
Several experimental and theoretical studies in cobaltates suggest the proximity of the system to charge ordering (CO). We show, qualitatively, in the frame of a $t-V$ model coupled to phonons that optical phonon modes at the $K$ and $M$…
Solutions to the phonon Boltzmann transport equation under the relaxation-time approximation (RTA) are fundamentally limited in that they do not account for the off-diagonal elements of the scattering matrix, which encode intermode energy…
The structural, electronic, mechanical and thermal properties of Ir$_{1-x}$Rh$_{x}$ alloys were studied systematically using ab initio density functional theory at different concentrations (x = 0.00, 0.25, 0.50, 0.75, 1.00). A Special…
A variational solution of the coupled electron-phonon Boltzmann equations is used to calculate the phonon drag contribution to the thermopower in a 1-D system. A simple formula is derived for the temperature dependence of the phonon drag in…
The influence of Ga incorporation into cubic In$_2$O$_3$ on the electronic and vibrational properties is discussed for (In$_{1-x}$,Ga$_x$)$_2$O$_3$ alloy films grown by molecular beam epitaxy. Using spectroscopic ellipsometry, a linear…
We compute the electronic band structure and optical properties of boron arsenide using the relativistic quasiparticle self-consistent $GW$ approach, including electron-hole interactions through solution of the Bethe-Salpeter equation. We…
Understanding and manipulating nanoscale energy transport and conversion processes are essential for diverse applications, ranging from thermoelectrics and energy harvesting to thermal management of microelectronics. While it has long been…
We investigated the vibrational properties of graphene nanoribbons by means of first-principles calculations on the basis of density functional theory. We confirm that the phonon modes of graphene nanoribbons with armchair and zigzag type…
Diamond is studied by path integral molecular dynamics simulations of the atomic nuclei in combination with a tight-binding Hamiltonian to describe its electronic structure and total energy. This approach allows us to quantify the influence…
To investigate the transport properties in random alloys, it is important to model the alloy disorder using supercells. Though traditional methods like Virtual Crystal Approximation (VCA) are computationally efficient, the local disorder in…
Entanglement in hybrid quantum systems comprised of fundamentally different degrees of freedom, such as light and mechanics is of interest for a wide range of applications in quantum technologies. Here, we propose to engineer bipartite…
We study how phonon structure manifests itself in the electronic density of states of graphene. A procedure for extracting the value of the electron-phonon renormalization $\lambda$ is developed. In addition, we identify direct phonon…
A general method is presented to unfold band structures of first-principles super-cell calculations with proper spectral weight, allowing easier visualization of the electronic structure and the degree of broken translational symmetry. The…
The electronic band structure of Ga(PAsN) with a few percent of nitrogen is calculated in the whole composition of Ga(PAs) host using the state-of-the-art density functional methods including the modified Becke-Johnson functional to…