Related papers: Dynamical Matrices and Interatomic-Force Constants…
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.…
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…
Understanding and simulating the thermodynamic and dynamical properties of materials affected by strong ionic anharmonicity is a central challenge in material science. Much interest is in material displaying critical displacive behaviour,…
The exposure to intense electromagnetic radiation can induce distortions and symmetry breaking in the crystal structure of solids, providing a route for the all-optical control of their properties. In this manuscript, we formulate a unified…
We use theory and first-principles calculations to explore mechanisms for control of the translational and point group symmetries of crystals in ultrafast optical experiments. We focus in particular on mechanisms that exploit anharmonic…
In this paper, thermal conductivity of crystalline GaAs is calculated using first-principles lattice dynamics. The harmonic and cubic force constants are obtained by fitting them to the force-displacement data from density functional theory…
The interaction between electrons and lattice vibrations determines key physical properties of materials, including their electrical and heat transport, excited electron dynamics, phase transitions, and superconductivity. We present a new…
Foreman and Lomer proposed in 1957 a method of estimating the harmonic forces between parallel planes of atoms of primitive cubic crystals by Fourier transforming the squared frequencies of phonons propagating along principal directions. A…
The lattice dynamics of coesite has been studied by a combination of diffuse x-ray scattering, inelastic x-ray scattering and an ab initio lattice dynamics calculation. The combined technique gives access to the full lattice dynamics in…
The main purpose of the present paper is to solve the thermodynamic inconsistencies that result when deriving equivalent micropolar models of periodic beam-lattice materials through standard continualization schemes. In fact, this technique…
We present a computationally efficient general first-principles based method for spin-lattice simulations for solids. Our method is based on a combination of atomistic spin dynamics and molecular dynamics, expressed through a spin-lattice…
We compute the phonon dispersion, density of states, and the Gr\"uneisen parameters of bulk palladium in the combined density functional theory (DFT) and dynamical mean-field theory (DMFT). We find good agreement with experimental results…
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…
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…
The coherent lattice vibrations significantly impact physical and chemical processes in solids, such as heat transfer, displacive phase transitions, and thermal conductivity. Thus, probing lattice dynamics in real-space and real-time is…
We generalise the non-affine theory of viscoelasticity for use with large, well-sampled systems of arbitrary chemical complexity. Having in mind predictions of mechanical and vibrational properties of amorphous systems with atomistic…
The lattice dynamics of Cu3Au, Ni70Pt30, Pd90Fe10, and Pd96Fe04 intermetallic is studied using the DFT calculations. We calculated the phonon dispersions and phonon densities of states along two high symmetry paths of the Brillouin zone by…
In semiconductors almost all heat is conducted by phonons (lattice vibrations), which is limited by their quasi-particle lifetimes. Phonon-phonon interactions represent scattering mechanisms that produce thermal resistance. In…
We use a hybrid strategy to obtain anharmonic frequency shifts and lifetimes of phonon quasi-particles from first principles molecular dynamics simulations in modest size supercells. This approach is effective irrespective of crystal…
We present a scheme to construct model potentials, with parameters computed from first principles, for large-scale lattice-dynamical simulations of materials. Our method mimics the traditional solid-state approach to the investigation of…