Related papers: Brillouin zone unfolding method for effective phon…
Ab initio wavefunction based methods are applied to the study of electron correlation effects on the band structure of oxide systems. We choose MgO as a prototype closed-shell ionic oxide. Our analysis is based on a local Hamiltonian…
We present a tight-binding parametrization for penta-graphene that correctly describes its electronic band structure and linear optical response. The set of parameters is validated by comparing to ab-initio density functional theory…
We propose a feasible waveguide design optimized for harnessing Stimulated Brillouin Scattering with long-lived phonons. The design consists of a fully suspended ridge waveguide surrounded by a 1D phononic crystal that mitigates losses to…
Reduced Bloch mode expansion is presented for fast periodic media band structure calculations. The expansion employs a natural basis composed of a selected reduced set of Bloch eigenfunctions. The reduced basis is selected within the…
The wide band gap semiconductor \b{eta}-Ga2O3 shows promise for applications in high-power and high-temperature electronics. The phonons of \b{eta}-Ga2O3 play a crucial role in determining its important material characteristics for these…
Phonons play a crucial role in many properties of solid state systems, such as thermal and electrical conductivity, neutron scattering and associated effects or superconductivity. Hence, it is expected that topological phonons will also…
We report the compositional dependence of the electronic band structure for a range of III-V alloys. Density functional theory with the PBE functional is insufficient to mimic the electronic gap energies at different symmetry points of the…
The dynamics of a soft sphere model glass, studied by molecular dynamics, is investigated. The vibrational density of states divided by $\omega^2$ shows a pronounced boson peak. Its shape is in agreement with the universal form derived for…
Despite their fundamental role in determining material properties, detailed momentum-dependent information on the strength of electron-phonon and phonon-phonon coupling (EPC and PPC, respectively) across the entire Brillouin zone (BZ) has…
Tuning the electronic structures of two-dimensional (2D) material-based heterostructures is of crucial importance for their use in functional next-generation electronics. Here, through angle-resolved photoemission spectroscopy with…
We present an approach to the implementation of the virtual crystal approximation (VCA) for the study of properties of solid solutions in the context of density-functional methods. Our approach can easily be applied to any type of…
The critical temperature of high-$T_c$ superconductors is determined, at least in part, by the electron-phonon coupling. We include the effect of an exchange interaction between the electrons and calculate the renormalization of the bare…
The orthovanadates are useful as host matrices for immobilization of radioactive wastes. The thermodynamic stability of these materials is crucial for their applications in high pressure and temperatures environment. It is necessary to…
Linear response methods are applied to identify the increase in electron-phonon coupling in elemental yttrium that is responsible for its high superconducting critical temperature Tc, which reaches nearly 20 K at 115 GPa. While the…
We show experimentally that in a supercooled liquid composed of molecules with internal degrees of freedom the internal modes contribute to the frequency dependent shear viscosity and damping of transverse phonons, which results in an…
Chiral phonons are desirable for applications in spintronics but their generation and control remains a challenge.Here we demonstrate the emergence of truly chiral phonons from selective magnon-phonon coupling in inversion-symmetric…
A first-principles-based method for computing phonons of magnetic random solid solutions including thermal magnetic fluctuations is developed. The method takes fluctuations of force constants (FCs) due to magnetic excitations as well as due…
Previously reported formulation for electrons on curved periodic surfaces is used to analyze the band structure of an electron bound on the gyroid surface (the only triply-periodic minimal surface that has screw axes). We find that an…
We present an analysis of the vibrational dynamics of metal vicinal surfaces using the embedded atom method to describe the interaction potential and both a real space Green's function method and a slab method to calculate the phonons. We…
Probing phonons, quasi-particle excitations and their coupling has enriched our understanding of these 2D materials and proved to be crucial for developing their potential applications. Here, we report comprehensive temperature, 4-330 K,…