相关论文: Linearized force constants method for lattice dyna…
The modification of acoustic phonons in semiconductor nanostructures embedded in a host crystal is investigated including corrections due to strain within continuum elasticity theory. Effective elastic constants are calculated employing…
An ab initio method for calculating electron-phonon coupling parameters is presented. The method is an extension of the plane-wave-based linear-response method for the calculation of lattice dynamics. Results for the mass enhancement…
We introduce a new linear response method to study the lattice dynamics of materials with strong correlations. It is based on a combination of dynamical mean field theory of strongly correlated electrons and the local density functional…
A planar force-constant model is developed for longitudinal phonons of wurtzite GaN and AlN propagating along the [0001] direction. The proposed model is then applied to the study of the phonon modes in hexagonal GaN/AlN superlattices in…
We propose an effective phonon treatment in one dimensional momentum-conserved lattice system with asymmetric interparticle interaction potentials. Our strategy is to divide the potential into two segments by the zero-potential point, and…
Born dynamical charges ($\textbf{Z}^\text{dyn}$) play a key role in the lattice dynamics of most crystals, including both insulators and metals in the nonadiabatic ("clean") regime. Very recently, the so-called static Born charges,…
Alloying is widely used as a means to fine-tune the properties of thermoelectric materials by reducing the lattice thermal conductivity. However, the effects of compositional variation on the lattice dynamics of alloy systems are not well…
Motivated to understand the phonon spectrum renormalization in the ground state of the half-filled SSH model, we use the Born-Oppenheimer approximation together with the harmonic approximation to evaluate the all-to-all real-space ionic…
We employ a lattice Boltzmann method to compute the acoustic radiation force produced by standing waves on a compressible object. Instead of simulating the fluid mechanics equations directly, the proposed method uses a lattice Boltzmann…
The phonon spectra of calcium, strontium, barium, radium, cadmium, zinc, magnesium, germanium, tin, and lead titanates with the perovskite structure are calculated from first principles within the density functional theory. By analyzing the…
Vibrational dynamics governs the fundamental properties of molecular crystals, shaping their thermodynamics, mechanics, spectroscopy, and transport phenomena. However desirable, the first-principles calculation of solid-state vibrations,…
The pseudopotential method is one of the most popular extensions of the lattice Boltzmann method (LBM) for phase change and multiphase flow simulation. One attractive feature of the original proposed method consists on its simplicity of…
The phonon renormalization across the semiconductor-to-metal crossover in FeSi is investigated by inelastic neutron scattering combined with \textit{ab-initio} lattice dynamical calculations. A significant part of reciprocal space with a…
Neutron scattering and ultrasonic methods have been used to study the lattice dynamics of two single crystals of Ni-Mn-In Heusler alloys close to Ni$_{50}$Mn$_{34}$In$_{16}$ magnetic superelastic composition. The paper reports the…
Ab initio based accurate simulation of phonon-assisted optical spectra of semiconductors at finite temperatures remains a formidable challenge, as it requires large supercells for phonon sampling and computationally expensive high-accuracy…
In this work, we present our theoretical results for the equation of state and the phonon dispersions of MnAs, as well as the Mn concentration dependence of both the lattice parameter and the phonon frequencies of the cubic GaMnAs alloys.…
To understand the role of electron-phonon interaction in superconducting MgCNi$_{3}$ we have performed density functional based linear response calculations of its lattice dynamical properties. A large coupling constant $% \lambda $= 1.51…
In this paper there is presented method for ab initio calculation of the phonon spectra. The method is based upon a direct calculation of the dynamical matrix via second derivatives of the total energy. The pseudopotential technique in…
The vibrational and electronic properties of 2-dimensinal (2D) materials can be efficiently tuned by external strain due to their good stretchability. Resonant Raman spectroscopy is a versatile tool to study the physics of phonons,…
An accurate and easily extendable method to deal with lattice dynamics of solids is offered. It is based on first-principles molecular dynamics simulations and provides a consistent way to extract the best possible harmonic - or higher…