Related papers: Dynamical Matrices and Interatomic-Force Constants…
We propose a new approach to characterizing the depths of optical lattices, in which an atomic gas is given a finite initial momentum, which leads to high amplitude oscillations in the zeroth diffraction order which are robust to…
Quantised sound waves -- phonons -- govern the elastic response of crystalline materials, and also play an integral part in determining their thermodynamic properties and electrical response (e.g., by binding electrons into superconducting…
We report first-principles phonon frequencies and anharmonic thermodynamic properties of h.c.p. Re and Tc calculated within the quasi-harmonic approximation, including Gr\"uneisen parameters, temperature-dependent lattice parameters,…
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-temperature anharmonic regime. This approach is based on…
The spectral density for vector vibrations in the f.c.c. lattice with force-constant disorder is analysed within the coherent potential approximation. The phase diagram showing the weak- and strong-scattering regimes is presented and…
The classical lattice dynamics of honeycomb lattices is studied in the harmonic approximation. Interactions between nearest neighbors are represented by springs connecting them. A short and necessary introduction of the lattice structure is…
First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational…
The recently developed self consistent {\it ab initio} lattice dynamical method (SCAILD) has been applied to the high temperature bcc phase of La and Th which are dynamically unstable at low temperatures. The bcc phase of these metals is…
The dynamical properties of nuclei, carried by the concept of phonon quasiparticles (QP), are central to the field of condensed matter. While the harmonic approximation can reproduce a number of properties observed in real crystals, the…
We studied the dynamical properties of Au using our previously developed tight-binding method. Phonon-dispersion and density-of-states curves at T=0 K were determined by computing the dynamical-matrix using a supercell approach. In…
We develop an ab initio method to simulate the infrared vibrational response of metallic systems in the framework of time-dependent density functional perturbation theory. By introducing a generalized frequency-dependent Born effective…
The method of many body Green's functions is used to derive algebraic expressions for the different elastic and thermodynamical quantities such as the free energy, internal energy, entropy, heat capacity, elastic constants (adiabatic and…
We present the complete 1-loop perturbative computation of the renormalization constants and mixing coefficients of the operators that measure the first moment of deep inelastic scattering structure functions, employing the nearest neighbor…
One proposal to compute parton distributions from first principles is the large momentum effective theory (LaMET), which requires the Fourier transform of matrix elements computed non-perturbatively. Lattice quantum chromodynamics (QCD)…
The paper is focused on the dynamic homogenization of lattice-like materials with lumped mass at the nodes to obtain energetically consistent models providing accurate descriptions of the acoustic behavior of the discrete system. The…
We report an investigation of the lattice dynamical properties of LiFeAs using inelastic light scattering. Five out of the six expected phonon modes are observed. The temperature evolution of their frequencies and linewidths is in good…
A model-independent approach capable of extracting spin-wave frequencies and displacement vectors from ensembles of supercell spin configurations is presented. The method is appropriate for those systems whose spin-dynamical motion is well…
The lower moments of the unpolarized and polarized deep-inelastic structure functions of the nucleon are calculated on the lattice. The calculation is done with Wilson fermions and for three values of the hopping parameter $\kappa$, so that…
Lattice vibrations are highly sensitive to crystal symmetries and their changes across phase transitions. The latter can modify irreducible (co)representations and corresponding infrared and Raman selection rules of phonons. This concept is…
Phonon scattering calculations predict the drag force acting on defects and dislocations rises linearly with temperature, in direct contradiction with molecular dynamics simulations that often finds the drag force to be independent of…