Related papers: phq: a Fortran code to compute phonon quasiparticl…
In this paper the phonon self energy produced by anharmonicity is calculated using second order many body perturbation theory for all bcc, fcc and hcp transition metals. The symmetry properties of the phonon interactions are used to obtain…
Electron-phonon interactions in solids are crucial for understanding many interesting phenomena, such as conventional superconductivity, temperature-dependent band-gap renormalization, and polarons. For harmonic materials, the linear…
We develop a first-principles approach for the treatment of vibronic interactions in solids that overcomes the main limitations of state-of-the-art electron-phonon coupling formalisms. In particular, anharmonic effects in the nuclear…
The refraction properties of phononic crystals are revealed by examining the anti-plane shear waves in doubly periodic elastic composites with unit cells containing rectangular and/or elliptical inclusions. The band-structure, group…
We present a method for obtaining outer valence quasiparticle excitation energies from a DFT-based calculation, with accuracy that is comparable to that of many-body perturbation theory within the GW approximation. The approach uses a…
We calculate the spectral properties of the one-dimensional Holstein and breathing polarons using the self-consistent Born approximation. The Holstein model electron-phonon coupling is momentum independent while the breathing coupling…
We present a general theory for semiconductor polarons in the framework of the Froehlich interaction between electrons and phonons. The latter is investigated using non-commuting phonon creation/annihilation operators associated with a…
Magnetic layered materials have emerged recently as promising systems to introduce magnetism in structures based on two-dimensional (2D) materials and to investigate exotic magnetic ground states in the 2D limit. In this work, we apply high…
A simple and accurate method of calculating phonon spectra in mixed semiconductors alloys, on the basis of preliminarily (from first principles) relaxed atomic structure, is proposed and tested for (Zn,Be)Se and (Ga,In)As solid solutions.…
Taking into account the constraints imposed by the lattice symmetry, we calculate the phonon dispersion for graphene with interactions between the first, second, and third nearest neighbors in the framework of the Born--von Karman model.…
When an electron-hole pair is optically excited in a semiconductor quantum dot the host crystal lattice needs to adapt to the presence of the generated charge distribution. Therefore the coupled exciton-phonon system has to establish a new…
Using the Feynman-Pines diagram technique, the energy spectrum of localized quasi-particles interacting with polarization phonons is calculated and analyzed in the wide range of energies at the finite temperature of the system. It is…
A density-functional-theory based approach to efficiently compute numerically exact vibrational free energies - including anharmonicity - for chemically complex multicomponent alloys is developed. It is based on a combination of…
Analytic expressions for the energy eigenvalues and eigenfunctions of a one-dimensional harmonic crystal are obtained. The average energy and density profiles are obtained numerically as a function of temperature. A surprisingly large…
We use the strong intrinsic non-linearity of a microwave superconducting qubit with a 4 GHz transition frequency to directly detect and control the energy of a micro-mechanical oscillator vibrating at 25 MHz. The qubit and the oscillator…
By employing the analytic embedded-atom potentials of Mei {\it et al.} [Phys. Rev. B 43, 4653 (1991)] we have calculated the phonon dispersion spectra for six fcc metals: Cu, Ag, Au, Ni, Pd and Pt. We have also investigated thermal…
The emergence of phonon frequency combs exemplifies a rare and intriguing phenomenon in quantum solids. Materials with distinctive phonon band structures are especially promising for hosting such states, as their vibrational dispersion…
Quantitative evaluations of the free energy of materials must take into account thermal and zero-point energy fluctuations. While these effects can easily be estimated within a harmonic approximation, corrections arising from the anharmonic…
Phonon polaritons (PhPs) in freestanding and supported multilayers (MuLs) of hexagonal boron nitride (hBN) are systematically studied using a macroscopic optical-phonon model. The PhP properties such as confinement, group velocity,…
A recent inelastic x-ray scattering study [Manley et al., Phys. Rev. B 85, 132301 (2012)] reveals that the phonon dispersion curves of PuO2 is considerably consistent with our previous density functional +$U$ results [Zhang et al., Phys.…