Related papers: Reliable lattice dynamics from an efficient densit…
Phonons are fundamentally important for many materials properties, including thermal and electronic transport, superconductivity, and structural stability. Here, we describe a method to compute phonons in correlated materials using…
Using first-principles density functional theory, we investigate the dynamical properties of the room-temperature $P2_1/n$ and ground-state $P2_1/c$ phases of WO$_3$. As a preliminary step, we assess the validity of various standard and…
The lattice dynamic properties and spin-phonon coupling in DyMn$_2$O$_5$ are studied by using the density-functional theory. The calculated phonon frequencies are in very good agreement with experiments. We then compare the phonon modes…
We experimentally determine the lattice dynamics of black phosphorus layered crystals through a combination of x-ray diffuse scattering and inelastic x-ray scattering, and we rationalize our experimental findings using $\textit{ab initio}$…
We have developed a novel multiscale computational scheme to describe coupled dynamics of light electromagnetic field with electrons and atoms in crystalline solids, where first-principles molecular dynamics based on time-dependent density…
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…
The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and…
The study of phonon dynamics is pivotal for understanding material properties, yet it faces challenges due to the irreversible information loss inherent in powder inelastic neutron scattering spectra and the limitations of traditional…
Recently, machine-learning approaches have accelerated computational materials design and the search for advanced solid electrolytes. However, the predictors are currently limited to static structural parameters, which may not fully account…
Progress in the development of coupled atomistic-continuum methods for simulations of critical dynamic material behavior has been hampered by a spurious wave reflection problem at the atomistic-continuum interface. This problem is mainly…
We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive…
Spectral densities encode non-perturbative information that enters the calculation of a plethora of physical observables in strongly coupled field theories. Phenomenological applications encompass aspects of standard-model hadronic physics,…
An increasing number of theoretical calculations on few-layer materials have been reporting a non-zero sound velocity for all three acoustic phonon modes. In contrast with these reports, here we show that the lowest phonon dispersion branch…
Recent discovery of new materials for thermoelectric energy conversion is enabled by efficient prediction of materials' performance from first-principles, without empirically fitted parameters. The novel simplified approach for computing…
We explore the possibility of extracting information about lattice dynamics in simple crystal structures from the neutron pair-density function (PDF) through inverse data analysis. Contrary to the claims by Dimitrov, Louca, and Roeder…
We report on a possibility of efficient engineering of the acoustic phonon energy spectrum in multishell tubular structures produced by a novel high-tech method of self-organization of nano- and micro-architectures. The strain-driven…
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…
Lattice dynamics for several ordered supercells with composition PbMg1/3Nb2/3O (PMN) were calculated with first-principles frozen phonon methods. Nominal symmetries of the supercells studied are reduced by lattice instabilities. Lattice…
The theoretical understanding of plasmon behavior is crucial for an accurate interpretation of inelastic scattering diagnostics in many experiments. We highlight the utility of linear-response time-dependent density functional theory…
First principles-based predictions of lattice thermal conductivity (TC) from perturbation theory have achieved significant success. Usually, it only included three-phonon (3ph) scattering processes, only recently four-phonon (4ph)…