Related papers: Dynamic charges effect on infrared dielectric resp…
Accurate prediction of infrared dielectric functions in polar materials is fundamental for thermal and photonic applications, yet it remains unexplored whether the two main methods, Green-Kubo formula and Lorentz model, can give unified…
Predicting response of materials to external stimuli is a primary objective of computational materials science. However, current methods are limited to small-scale simulations due to the unfavorable scaling of computational costs. Here, we…
We present a machine-learning workflow for the calculation of the infrared spectrum of molecules, and more generally of other temperature-dependent electronic observables. The main idea is to use the Jacobi-Legendre cluster expansion to…
We use variable-temperature (150--300\,K) single-crystal X-ray diffraction to re-examine the interplay between structure and dynamics in the ambient phase of the isotropic negative thermal expansion (NTE) material Cd(CN)$_2$. We find strong…
Although electrostatics can be incorporated into machine-learned interatomic potentials, existing approaches are computationally very demanding, limiting large-scale, long-time simulations of electrostatics-driven phenomena such as…
Thermal conductivity is a fundamental material property that plays an essential role in technology, but its accurate evaluation presents a challenge for theory. In this work, we demonstrate the application of $E(3)$-equivariant neutral…
We present two models with explicit long-range electrostatics in the form of Coulomb interactions. Both models include point charges depending on their local atomic environments, and the second model also conserves a total charge of an…
The fine structure and temperature evolution of infrared spectra have been intensively used to probe the nature of Jahn-Teller dynamics in correlated materials. At the same time, theoretical framework to adequately extract the information…
Using first-principles calculations, we explore the magnetoelectric properties of the room-temperature multiferroic crystal BiCoO$_3$. We use both applied magnetic field and finite-difference techniques to show that BiCoO$_3$ is…
We study infrared contributions to the QCD description of the HERA data on the structure function $F_{2}$ within the \textit{generalized} DAS approximation. We argue that this approximation is a natural one and consistent with the…
Dynamic Hubbard models describe the fact that the wavefunction of an electron in an atomic orbital expands when a second electron occupies the orbital. These models give rise to superconductivity driven by lowering of kinetic energy when…
Many technological applications depend on the response of materials to electric fields, but available databases of such responses are limited. Here, we explore the infrared, piezoelectric and dielectric properties of inorganic materials by…
We develop a strategy that integrates machine learning and first-principles calculations to achieve technical accurate predictions of infrared spectra. Specifically, the methodology allows to predict infrared spectra for complex systems at…
We present a theoretical investigation of the dynamics of the dielectric constant of noble metals following heating with ultrashort pulsed laser beams and the influence of the temporal variation of the associated optical properties in the…
We propose an efficient approach for simultaneous prediction of thermal and electronic transport properties in complex materials. Firstly, a highly efficient machine-learned neuroevolution potential is trained using reference data from…
We examine the optical properties of a system of nano and micro particles of varying size, shape, and material (including metals and dielectrics, and sub-wavelength and super-wavelength regimes). Training data is generated by numerically…
Nickelate materials offer diverse functionalities for energy and computing applications. Lithium nickel oxide (LiNiO$_2$) is an archetypal layered nickelate, but the electronic structure of this correlated material is not yet fully…
Dynamical multiferroicity features entangled dynamic orders: fluctuating electric dipoles induce magnetization. Hence, the material with paraelectric fluctuations can develop magnetic signatures if dynamically driven. We identify the…
The planned in-ice radio array of IceCube-Gen2 at the South Pole will provide unprecedented sensitivity to ultra-high-energy (UHE) neutrinos in the EeV range. The ability of the detector to measure the neutrino's energy and direction is of…
Calculations of the zone center optical mode frequencies (including LO-TO splitting), Born effective charges Z$^*_{\alpha\alpha}$ for each atom, dielectric constants $\epsilon_{0}$ and $\epsilon_{\infty}$, and the dielectric response in the…