Related papers: PH-NODE: A DFPT and finite displacement supercell …
The discovery of Weyl semimetals opens the door for searching topological semimetals in physical science. The Weyl points are generally recognized as conventional, quadratic, spin-1, and those of high topological charges. Here we report the…
Condensed matter systems contain both fermionic and bosonic quasiparticles. Owing to the constraint imposed by the Fermi level, ideal material candidate for the emergent particles with higher-dimensional degeneracy manifold (i.e., nodal…
The superposition of topological phonons and flexoelectronic charge separation in an inhomogeneously strain Si give rise to topological electronic magnetism of phonons. The topological electronic magnetism of phonons is also expected to…
Higher-order topological insulators have attracted great research interest recently. Different from conventional topological insulators, higher-order topological insulators do not necessarily require spin-orbit coupling, which makes it…
In parallel to electronic systems, the concept of topology has been extended to phonons, which has led to the birth of topological phonons. Very recently, nodal point phonons, nodal line phonons, and nodal surface phonons have been…
It was observed recently (K. Shigekawa et al, PNAS 116, 2470 (2019)) that while monolayer iron chalcigenide FeSe on SrTiO3 (STO) substrate has a very high critical temperature, its chemical and structural "twin" material FeS=STO has a very…
This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudo-potential method. Several specialized topics are treated, including…
We have performed a comprehensive computational study of the vibrational properties and electron-phonon couplings in the three known polymorphs of pentacene. Vibrational patterns and electron-phonon interactions were calculated at several…
Machine learning potential-driven molecular dynamics (MD) simulations have significantly enhanced the predictive accuracy of thermal transport properties across diverse materials. However, extracting phonon-mode-resolved insights from these…
Topological materials hosting multifold fermions and bosons have emerged as a rich platform for exploring unconventional quasiparticles and transport phenomena. In this work, we investigate the chiral crystal SiTc using first-principles…
The notion of topology in physical systems is associated with the existence of a nonlocal ordering that is insensitive to a large class of perturbations. This brings robustness to the behaviour of the system and can serve as a ground for…
Terahertz (THz) electromagnetic radiation is key to optically access collective excitations such as magnons (spins), plasmons (electrons), or phonons (atomic vibrations), thus bridging between optics and solid-state physics. Confinement of…
Unconventional Weyl phonons with higher topological charges in crystalline solids have attracted increasing attention. By symmetry analysis and low-energy $k.p$ effective Hamiltonian, we propose the symmetry enforced triple hourglass Weyl…
Phonon Boltzmann transport equation (BTE) is an important tool for studying the nanoscale thermal transport. Because phonons have a large spread in their properties, the non-gray (i.e. considering different phonon bands) phonon BTE is…
We propose a theoretical approach based on (constrained) density functional theory and the Franck-Condon approximation for the calculation of the temperature dependent photoluminescence of nanostructures. The method is computationally…
Soft topological surface phonons in idealized ball-and-spring lattices with coordination number $z=2d$ in $d$ dimensions become finite-frequency surface phonons in physically realizable superisostatic lattices with $z>2d$. We study these…
We develop a theory for long wavelength phonons originating at dislocations separating domains in small-angle twisted homobilayers of 2D materials such as graphene and MX$_2$ transition metal dichalcogenides (M=Mo,W; X=S,Se). We find that…
A two-dimensional (2D) topological semimetal is characterized by the nodal points in its low-energy band structure. While the linear nodal points have been extensively studied, especially in the context of graphene, the realm beyond linear…
The quasi-harmonic approximation (QHA) is a powerful method that uses the volume dependence of non-interacting phonons to compute the free energy of materials at high pressures (P) and temperatures (T). However, anharmonicity, electronic…
The significant role of interfacial coupling on the superconductivity enhancement in FeSe films on SrTiO3 has been widely recognized. But the explicit origination of this coupling is yet to be identified. Here by surface phonon measurements…