Related papers: phq: a Fortran code to compute phonon quasiparticl…
High-resolution angle-resolved photoemission spectroscopy and ultrafast optical pump-probe spectroscopy were used to study semimetallic 1T - TiTe2 quasiparticle dispersion and dynamics. A kink and a flat band, having the same energy scale…
We study phonon modes associated with magnetic vortex lattices of finite isospin chiral perturbation theory near the upper critical point by introducing quasimomentum fluctuations to the lattice and calculate dispersion relations associated…
We address the problem of resistivity saturation observed in materials such as the A-15 compounds. To do so, we calculate the resistivity for the Hubbard-Holstein model in infinite spatial dimensions to second order in on-site repulsion…
The calculation of pair correlations and density profiles of quasiholes are routine steps in the study of proposed fractional quantum Hall states. Nevertheless, the field has not adopted a standard way to present the results of such…
Raman scattering in the three-dimensional Dirac semimetal Cd3As2 shows an intricate interplay of electronic and phonon degrees of freedom. We observe resonant phonon scattering due to interband transitions, an anomalous anharmonicity of…
We describe an efficient near-field to far-field transformation for optical quasinormal modes, which are the dissipative modes of open cavities and plasmonic resonators with complex eigenfrequencies. As an application of the theory, we show…
Atomic undercoordination, charge injection, mechanical and thermal activation mediate the properties of a material intrinsically by bond relaxation from one equilibrium to another while the phonon spectrometrics probes the ever-unexpected…
Using a computationally inexpensive frozen phonon approach we have developed a technique which can be used to screen large unit cell materials and systems for enhanced superconducting critical temperatures. The method requires only density…
Anharmonic effects in an atomic monolayer thin crystal with honeycomb lattice structure are investigated by analytical and numerical lattice dynamical methods. Starting from a semi-empirical model for anharmonic couplings of third and…
We propose a harmonic linear response (HLR) method to calculate the phonon dispersion relations of two-dimensional (2D) layers from equilibrium simulations at finite temperature. This HLR approach is based on the linear response of the…
As a fundamental physical quantity of thermal phonons, temporal coherence participates in a broad range of thermal and phononic processes, while a clear methodology for the measurement of phonon coherence is still lacking. In this Lettter,…
FEMSIM, a Fortran code, has been developed to simulate the fluctuation electron microscopy signal, the variance, V(k), from a model atomic structure. FEMSIM has been incorporated into a hybrid-reverse Monte Carlo code that combines an…
Based on thermodynamic principles, we derive expressions quantifying the non-harmonic vibrational behavior of materials, which are rigorous yet easily evaluated from experimentally available data for the thermal expansion coefficient and…
Phonon plays essential roles in dynamical behaviors and thermal properties, which are central topics in fundamental issues of materials science. The importance of first principles phonon calculations cannot be overly emphasized. Phonopy is…
An analytical model is developed to investigate the interaction of quasi longitudinal (qP) waves with a perfectly bonded interface between a thermo piezoelectric half space and a functionally graded piezoelectric half space. The formulation…
Using harmonic and anharmonic force constants extracted from density-functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First,…
The atomic, electronic structure and phonon frequencies have been calculated in a cubic and low-temperature tetragonal SrTiO3 phases at the ab initio level. We demonstrate that the use of hybrid exchange-correlation PBE0 functional gives…
We introduce a method for treating soft modes within the analytical framework of the quasiharmonic equation of state. The corresponding double-well energy-displacement relation is fitted to a functional form that is harmonic in both the…
The advent of monochromated electron energy-loss spectroscopy has enabled atomic-resolution vibrational spectroscopy, which triggered interest in spatially localized or quasi-localized vibrational modes in materials. Here we report the…
Starting from recent advances in the first-principles modeling of polarons, variational polaron equations in the strong-coupling adiabatic approximation are formulated in Bloch space. In this framework, polaron formation energy as well as…