Related papers: Predicting Lattice Phonon Vibrational Frequencies …
The finite element analysis of high frequency vibrations of quartz crystal plates is a necessary process required in the design of quartz crystal resonators of precision types for applications in filters and sensors. The anisotropic…
Strongly correlated materials exhibit complex electronic phenomena that are challenging to capture with traditional theoretical methods, yet understanding these systems is crucial for discovering new quantum materials. Addressing the…
We present a comprehensive investigation of lattice dynamics in the double-helix antiferromagnet FeP by means of high-resolution time-of-flight neutron spectroscopy and ab-initio calculations. Phonons can hybridize with the magnetic…
We report the development of a combined machine-learning and high-throughput density functional theory (DFT) framework to accelerate the search for new ferroelectric materials. The framework can predict potential ferroelectric compounds…
Localized vibrations, arising from nonlinearities or symmetry breaking, pose a challenge in engineering, as the resulting high-amplitude vibrations may result in component failure due to fatigue. During operation, the emergence of…
Photonic crystals (PhCs) are periodic dielectric structures that exhibit unique electromagnetic properties, such as the creation of band gaps where electromagnetic wave propagation is inhibited. Accurately predicting dispersion relations,…
Generative models generate vast numbers of hypothetical materials, necessitating fast, accurate models for property prediction. Graph Neural Networks (GNNs) excel in this domain but face challenges like high training costs, domain…
Graph Neural Networks have rapidly advanced in materials science and chemistry,with their performance critically dependent on comprehensive representations of crystal or molecular structures across five dimensions: elemental information,…
Manipulation of material properties via precise doping affords enormous tunable phenomena to explore. Recent advance shows that in the atomic and nano scales topological states of dopants play crucial roles in determining their properties.…
Materials discovery, especially for applications that require extreme operating conditions, requires extensive testing that naturally limits the ability to inquire the wealth of possible compositions. Machine Learning (ML) has nowadays a…
We present the results of a neutron scattering study of the high energy phonons in the superconducting graphite intercalation compound CaC$_6$. The study was designed to address hitherto unexplored aspects of the lattice dynamics in…
Despite vibrational properties being critical for the ab initio prediction of the finite temperature stability and transport properties of solids, their inclusion in ab initio materials repositories has been hindered by expensive…
The phonon dispersion relations of crystal lattices can often be well-described with the harmonic approximation. However, when the potential energy landscape exhibits more anharmonicity, for instance, in case of a weakly bonded crystal or…
We explain the Lorentz resonances in plasmonic crystals that consist of 2D nano dielectric inclusions as the interaction between resonant material properties and geometric resonances of electrostatic nature. One example of such plasmonic…
We measured the Raman and the Infrared phonon spectrum of SmFeAsO polycrystalline samples. We also performed Density Functional Theory calculations within the pseudopotential approximation to obtain the structural and dynamical lattice…
We propose learning deep models that are monotonic with respect to a user-specified set of inputs by alternating layers of linear embeddings, ensembles of lattices, and calibrators (piecewise linear functions), with appropriate constraints…
We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory. Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which…
Grimme's DFT-D dispersion contribution to interatomic forces constants, required for the computation of the phonon band structures in density-functional perturbation theory, has been derived analytically. The implementation has then been…
The vibrational modes of pristine and polycrystalline monolayer colloidal crystals composed of thermosensitive microgel particles are measured using video microscopy and covariance matrix analysis. At low frequencies, the Debye relation for…
Extensive inelastic neutron scattering measurements of phonons on a single crystal of CaFe2As2 allowed us to establish a fairly complete picture of phonon dispersions in the main symmetry directions. The phonon spectra were also calculated…