相关论文: Efficient first-principles methodology for the cal…
Time-resolved diffuse scattering experiments have gained increasing attention due to their potential to reveal non-equilibrium dynamics of crystal lattice vibrations with full momentum resolution. Although progress has been made in…
Electron-phonon interaction is of central importance for the electrical and heat transport properties of metals, and is directly responsible for charge-density-waves or (conventional) superconducting instabilities. The direct observation of…
We present a method to analyze the results of first-principles based calculations of electronic currents including inelastic electron-phonon effects. This method allows us to determine the electronic and vibrational symmeties in play, and…
First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational…
The community currently lacks a complete understanding of how resonant inelastic x-ray scattering (RIXS) experiments probe the electron-phonon ($e$-ph) interaction in solids. For example, most theoretical models of this process have focused…
On the basis of the self-consistent phonon theory and the special displacement method, we develop an approach for the treatment of anharmonicity in solids. We show that this approach enables the efficient calculation of…
The electronic transport behaviour of materials determines their suitability for technological applications. We develop an efficient method for calculating carrier scattering rates of solid-state semiconductors and insulators from first…
In this paper we present a fully ab initio Hartree-Fock approach aimed at calculating the static structure factor of crystalline insulators at arbitrary values of momentum transfer. In particular, we outline the computation of the…
We experimentally determine the lattice dynamics of black phosphorus layered crystals through a combination of x-ray diffuse scattering and inelastic x-ray scattering, and we rationalize our experimental findings using $\textit{ab initio}$…
Phonons are quantized vibrations of a crystal lattice that play a crucial role in understanding many properties of solids. Density functional theory (DFT) provides a state-of-the-art computational approach to lattice vibrations from…
Acoustic phonons have recently been posited as playing an integral role in explaining the half-quantized thermal Hall effect in $\alpha$-RuCl$_3$. Therefore, we present much needed inelastic x-ray scattering measurements of its acoustic…
First-principles prediction of thermal conductivity and radiative properties is crucial. However, computing phonon scattering, especially for four-phonon scattering, could be prohibitively expensive, and the thermal conductivity even for…
Scattering methods are widely used in many research areas to analyze and resolve material structures. Given the importance, a large number of full textbooks are devoted to this topic. However, technical details in experiments and…
Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the non-equilibrium Green's function method. The accuracy is demonstrated with a first principles calculation on…
We calculate the probabilities of two- and four-phonon Raman scattering in graphene and show how the relative intensities of the overtone peaks encode information about relative rates of different inelastic processes electrons are subject…
Raman spectra obtained by the inelastic scattering of light by crystalline solids contain contributions from first-order vibrational processes (e.g. the emission or absorption of one phonon, a quantum of vibration) as well as higher-order…
Phonons, the quantum mechanical representation of lattice vibrations, and their coupling to the electronic degrees of freedom are important for understanding thermal and electric properties of materials. For the first time, phonons have…
Detailed understanding of vibrational heat transfer mechanisms between solids is essential for the efficient thermal engineering and control of nanomaterials. We investigate the frequency dependence of anharmonic scattering and interfacial…
Describing electron-phonon interactions in a solid requires knowledge of the electron-phonon matrix elements in the Hamiltonian. State-of-the-art first-principles calculations for the electron-phonon interaction are limited to the…
Two-phonon contributions to meV-resolved inelastic x-ray scattering spectra of MgB2 at 300K are identified, in good agreement, in both intensity and energy, with a harmonic calculation using the force constant matrix from ab-inito LDA…