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Phonon polaritons (PhPs) enable subwavelength light control for infrared sensing, imaging, and optoelectronics, but conventional polar materials have narrow Reststrahlen bands, limiting applications. Materials that support PhPs with broad…
We propose an efficient approach within the density-functional theory to determine the phonon structure of infinite solids under finite electric fields. We apply this approach to technological SrTiO$_3$, predicting many unusual…
By means of first-principles calculations and modeling analysis, we have predicted that the traditional 2D-graphene hosts the topological phononic Weyl-like points (PWs) and phononic nodal line (PNL) in its phonon spectrum. The phonon…
To effectively regulate thermal transport for the near-junction thermal management of GaN electronics, it is imperative to gain an understanding of the phonon characteristics of GaN nanostructures, particularly the topological phonon…
EPW is an open-source software for $\textit{ab initio}$ calculations of electron-phonon interactions and related materials properties. The code combines density functional perturbation theory and maximally-localized Wannier functions to…
The quest for topological superconductors triggers revived interests in resolving non-s-wave pairing channels mediated by phonons. While density functional theory and density functional perturbtaion theory have established a powerful…
Phonons play a critical role in determining various material properties, but conventional methods for phonon calculations are computationally intensive, limiting their broad applicability. In this study, we present an approach to accelerate…
Topological phonons in crystalline materials have been attracting great interest. However, most cases studied so far are direct generalizations of the topological states from electronic systems. Here, we reveal a novel class of topological…
The diffusion of large databases collecting different kind of material properties from high-throughput density functional theory calculations has opened new paths in the study of materials science thanks to data mining and machine learning…
Topological phonon polaritons (TPhPs) are highly protected and localized edge modes that are capable of achieving a strong confinement of electromagnetic waves and immune to impurities and disorder. Here we realize TPhPs by constructing…
The realization of Hopf-link structure in the Brillouin zone is rather rare hindering the comprehensive exploration and understanding of such exotic nodal loop geometry. Here we first tabulate 141 space groups hosting Hopf-link structure…
In single unit-cell FeSe grown on SrTiO3, the superconductivity transition temperature features a significant enhancement. Local phonon modes at the interface associated with electron-phonon coupling may play an important role in the…
This paper presents a 55-line code written in python for 2D and 3D topology optimization (TO) based on the open-source finite element computing software (FEniCS), equipped with various finite element tools and solvers. PETSc is used as the…
Topological phononics extends the foundational concepts of topological condensed matter physics to the realm of lattice vibrations and classical mechanical waves, unlocking robust, defect-immune states and phenomena beyond the reach of…
The structural and magnetic properties of ultrathin FeO(111) films on Pt(111) with thicknesses from 1 to 16 monolayers (ML) were studied using the nuclear inelastic scattering (NIS) of synchrotron radiation. Distinct evolution of…
The ab initio Bethe-Salpeter equation (BSE) approach, an established method for the study of excitons in materials, is typically solved in a limit where only static screening from electrons is captured. Here, we generalize this framework to…
The stability of high-pressure phases of P has been studied using density functional theory and the local density approximation. Using a linear response technique, we have calculated the phonon spectrum and electron-phonon interaction for…
Phonon polaritons (PhPs), excitations arising from the coupling of light with lattice vibrations, enable light confinement and local field enhancement, which is essential for various photonic and thermal applications. To date, PhPs with…
We develop a low-energy continuum model for phonons in twisted moir\'e bilayers, based on a configuration-space approach. In this approach, interatomic force constants are obtained from density functional theory (DFT) calculations of…
The spatial extent of excitons in molecular systems underpins their photophysics and utility for optoelectronic applications. Phonons are reported to lead to both exciton localization and delocalization. However, a microscopic understanding…