Related papers: PH-NODE: A DFPT and finite displacement supercell …
Topological semimetal states which are constrained by symmetries and give birth to innovative excitations are the frontiers of topological quantum matter. Nodal chains in which two nodal rings connect at one point were first discovered in…
The synthesis of ultra-long lived acoustic phonons in a variety of materials and device geometries could enable a range of new coherent information processing and sensing technologies; many forms of phonon dissipation pose a barrier to this…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…
We develop a computational framework, based on the Boltzmann transport equation, with the ability to compute the thermal transport in nanostructured materials of any geometry using as the only input the bulk thermal conductivity…
SrPt3P has recently been reported to exhibit superconductivity with Tc = 8.4 K. To explore its superconducting mechanism, we have performed electron and phonon band calculations based on the density functional theory, and found that the…
We propose a direct mesh-free method for performing topology optimization by integrating a density field approximation neural network with a displacement field approximation neural network. We show that this direct integration approach can…
We report density functional calculations of the electronic structure, Fermi surface, phonon spectrum, magnetism and electron-phonon coupling for the superconducting phase FeSe, as well as the related compounds FeS and FeTe. We find that…
High-performance thermoelectric (TE) materials are crucial for efficient waste-heat recovery and solid-state cooling technologies. A persistent challenge in TE materials design arises from the strong interdependence among the electrical…
The EPW (Electron-Phonon coupling using Wannier functions) software is a Fortran90 code that uses density-functional perturbation theory and maximally localized Wannier functions for computing electron-phonon couplings and related…
Boltzmann transport equation (BTE) is an ideal tool to describe the multiscale phonon transport phenomena, which are critical to applications like microelectronics cooling. Numerically solving phonon BTE is extremely computationally…
Research on topological physics of phonons has attracted enormous interest but demands appropriate model materials. Our {\it ab initio} calculations identify silicon as an ideal candidate material containing extraordinarily rich topological…
The ordering of magnetic or electric dipoles leading to real-space topological structures is at the forefront of materials research as their quantum mechanical nature often lends itself to emergent properties. Atomic lattice vibrations…
The ferropnictide superconductors exhibit a sensitive interplay between the lattice and magnetic degrees of freedom, including a number of phonon modes that are much softer than predicted by nonmagnetic calculations using density functional…
We compute both electron- and phonon transmissions in thin disordered silicon nanowires. Our atomistic approach is based on tight-binding and empirical potential descriptions of the electronic and phononic systems, respectively. Surface…
The discovery of topological quantum states in two-dimensional (2D) systems is one of the most promising advancements in condensed matter physics. Linear Weyl point (LWP) phonons have been theoretically investigated in some 2D materials.…
The introduction of a twist between two layers of two-dimensional materials has opened up a new and exciting field of research known as twistronics. In these systems, the phonon dispersions show significant renormalization and enhanced…
Phonon polaritons (PhPs) are long-lived electromagnetic modes that originate from the coupling of infrared photons with the bound ionic lattice of a polar crystal. Cubic-Boron nitride (cBN) is such a polar, semiconductor material, which due…
Given the importance of crystal symmetry for the emergence of topological quantum states, we have studied, as exemplified in NbNiTe2, the interplay of crystal symmetry, atomic displacements (lattice vibration), band degeneracy, and band…
A comprehensive picture of polaron and bipolaron physics is essential to understand the optical absorption spectrum in many materials with electron-phonon interactions. In particular, the finite-temperature properties are of interest since…
Phonon frequencies at {\Gamma},X,M,R-points of Brilloin zone in cubic phase of Ba(Ti,Zr,Hf)O3 were first time calculated by frozen phonon method using density functional theory (DFT) with hybrid exchange correlation functional PBE0. The…