Hot electron relaxation dynamics in semiconductors: assessing the strength of the electron-phonon coupling from the theoretical and experimental viewpoints.

The rapid development of the computational methods based on density functional theory, on the one hand, and of time-, energy-, and momentum-resolved spectroscopy, on the other hand, allows today an unprecedently detailed insight into the processes governing hot-electron relaxation dynamics, and, in particular, into the role of the electron-phonon coupling. Instead of focusing on the development of a particular method, theoretical or experimental, this review aims to treat the progress in the understanding of the electron-phonon coupling which can be gained from both, on the basis of recently obtained results. We start by defining several regimes of hot electron relaxation via electron-phonon coupling, with respect to the electron excitation energy.

Hydrodynamic Heat Transport Regime in Bismuth: A Theoretical Viewpoint.

Bismuth is one of the rare materials in which second sound has been experimentally observed. Our exact calculations of thermal transport with the Boltzmann equation predict the occurrence of this Poiseuille phonon flow between ≈1.5 and ≈3.

Advanced capabilities for materials modelling with Quantum ESPRESSO.

Quantum EXPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. Quantum EXPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.

Coherent phonon coupling to individual Bloch states in photoexcited bismuth.

We investigate the temporal evolution of the electronic states at the bismuth (111) surface by means of time- and angle-resolved photoelectron spectroscopy. The binding energy of bulklike bands oscillates with the frequency of the A(1g) phonon mode, whereas surface states are insensitive to the coherent displacement of the lattice. A strong dependence of the oscillation amplitude on the electronic wave vector is correctly reproduced by ab initio calculations of electron-phonon coupling.

Effects of localization of the semicore density on the physical properties of transition and noble metals.

We use density functional theory to study the density of the 3sp semicore states in transition and noble metals. The first objective is to understand how semicore states influence cohesive properties which mainly depend on the valence density. We define a localization radius for the semicore density which is found to be a crucial parameter and to heavily influence the cohesive properties.

Ab initio method for calculating electron-phonon scattering times in semiconductors: application to GaAs and GaP.

We propose a fully ab initio approach to calculate electron-phonon scattering times for excited electrons interacting with short-wavelength (intervalley) phonons in semiconductors. Our approach is based on density functional perturbation theory and on the direct integration of electronic scattering probabilities over all possible final states with no ad hoc assumptions. We apply it to the deexcitation of hot electrons in GaAs, and calculate the lifetime of the direct exciton in GaP, both in excellent agreement with experiments.

Exchange and correlation effects in electronic excitations of Cu(2)O.

State-of-the-art theoretical methods fail in describing the optical absorption spectrum, band gap, and optical onset of Cu(2)O. We have extended a recently proposed self-consistent quasiparticle approach, based on the GW approximation, to the calculation of optical spectra, including excitonic effects. The band structure compares favorably with our present angle-resolved photoemission measurements.

Optical and loss spectra of carbon nanotubes: depolarization effects and intertube interactions.

We performed ab initio calculations of the anisotropic dielectric response of small-diameter single-walled carbon nanotubes in the framework of time-dependent density-functional theory. The calculated optical spectra are in very good agreement with experiment, both concerning absolute peak positions and anisotropy effects. The latter can only be described correctly when crystal local-field effects ("depolarization" effects) are fully taken into account.

Ab Initio calculations of the anisotropic dielectric tensor of GaAs/AlAs superlattices.

The static dielectric properties of (001)(GaAs)(p)/(AlAs)(p) superlattices have been calculated as a function of their period p for 1< or = p < or =12, starting from density-functional theory. The interplay between quantum confinement and local field effects is shown to be crucial. For light polarized in the growth direction it leads to the otherwise surprising justification of the use of a classical effective medium theory, even for the smallest periods.

Local field effects in the electron energy loss spectra of rutile TiO2.

We present an ab initio calculation of the electron energy loss spectrum of rutile TiO2 in the energy range of 0 to 60 eV, focusing our interest on the excitation from the titanium 3p semicore levels. The results are compared to our measurements. Local field effects turn out to be crucial at those energies, and their inclusion in the calculation yields excellent agreement between theory and experiment.

Atomic structure of icosahedral B4C boron carbide from a first principles analysis of NMR spectra.

Density functional theory is demonstrated to reproduce the 13C and 11B NMR chemical shifts of icosahedral boron carbides with sufficient accuracy to extract previously unresolved structural information from experimental NMR spectra. B4C can be viewed as an arrangement of 3-atom linear chains and 12-atom icosahedra. According to our results, all the chains have a CBC structure.