相关论文: Linearized force constants method for lattice dyna…
We performed ab initio lattice-dynamics calculations of frame-cluster dodecaborides ZrB12 and LuB12. As a whole, our calculated phonon frequencies and atom-projected density of states are consistent with the results of available…
The full phonon dispersion relations of lead titanate and lead zirconate in the cubic perovskite structure are computed using first-principles variational density-functional perturbation theory, with ab initio pseudopotentials and a…
We report measurements of the phonon density of states as measured with inelastic x-ray scattering in SmFeAsO$_{1-x}$F$_y$ powders. An unexpected strong renormalization of phonon branches around 23 meV is observed as fluorine is substituted…
We present an \textit{ab initio} framework to calculate anharmonic phonon frequency and phonon lifetime that is applicable to severely anharmonic systems. We employ self-consistent phonon (SCPH) theory with microscopic anharmonic force…
We have performed a first-principles study of the structural and vibrational properties of the three low-pressure (cubic, tetragonal, and especially monoclinic) phases of ZrO2, with special attention to the computation of the zone-center…
Lattice thermal conductivities of zincblende- and wurtzite-type compounds with 33 combinations of elements are calculated with the single-mode relaxation-time approximation and linearized phonon Boltzmann equation from first-principles…
We report a phonon density of states measurement of $\alpha$-ZnCl$_{2}$ using the coherent inelastic neutron scattering technique and a lattice dynamical calculation in four crystalline phases of ZnCl$_{2}$ using a transferable interatomic…
We present a fully automated framework for extracting interatomic force constants (IFCs) directly from X-ray thermal diffuse scattering (TDS) data. By formulating scattering intensity as a differentiable function of a symmetry-reduced IFC…
A spectrally formulated finite element analysis based methodology has been proposed to calculate phononic band structure of reticulated honeycomb lattices having translationally invariant repetitive elements called unit cells. Bloch…
The crystal structure and phonon dynamics of pentacene is computed with the Quasi Harmonic Lattice Dynamics (QHLD) method, based on atom-atom potential. We show that two crystalline phases of pentacene exist, rather similar in thermodynamic…
Conventional methods to calculate the thermodynamics of crystals evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the harmonic approximation, such…
The ferropnictide superconductors exhibit a sensitive interplay between the lattice and magnetic degrees of freedom, including a number of phonon modes that are much softer than predicted by nonmagnetic calculations using density functional…
We study squeezed quantum states of phonons, which allow the possibility of modulating the quantum fluctuations of atomic displacements below the zero-point quantum noise level of coherent phonon states. We calculate the corresponding…
Optically levitated micro- and nanoparticles are an ideal optomechanical platform for precision measurements, particularly enabling the detection of ultraweak forces. Nevertheless, quantum backaction and inherent instabilities induced by…
Using a combination of density-functional perturbation theory and the itinerant coherent potential approximation, we study the effects of atomic relaxation on the inelastic incoherent neutron scattering cross sections of disordered…
We report a study of the lattice dynamics in superconducting NaFeAs (Tc = 8 K) and doped NaFe0.97Co0.03As (Tc = 20 K) using Raman light scattering. Five of the six phonon modes expected from group theory are observed. In contrast with…
A detailed description of a method for calculating static linear-response functions in the problem of lattice dynamics is presented. The method is based on density functional theory and it uses linear muffin-tin orbitals as a basis for…
As an alternative to atomistic calculations of long-wavelength acoustic modes of atomically thin layers, which are known to converge very slowly, we propose a quantitatively predictive and physically intuitive approach based on continuum…
We show that phononic frequency conversion can be enhanced by orders of magnitude in piezoelectric systems by heterogeneous integration of high-mobility semiconductor films. A lithium niobate and indium gallium arsenide heterostructure is…
We have performed extensive ab initio calculations to investigate phonon dynamics and their possible role in superconductivity in BaFe2As2 and related systems. The calculations are compared to inelastic neutron scattering data that offer…