相关论文: Nonlinear phononics in Bi$_2$Te$_3$ nanoscale thin…
The electronic and vibrational properties and electron-phonon couplings of one-dimensional materials will be key to many prospective applications in nanotechnology. Dimensionality strongly affects these properties and has to be correctly…
Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…
Ultrathin FeSe films grown on SrTiO$_{3}$ substrates are a recent milestone in atomic material engineering due to their important role in understanding unconventional superconductivity in Fe-based materials. Using femtosecond time- and…
Density functional theory (DFT) is a powerful theoretical tool widely used in such diverse fields as computational condensed matter physics, atomic physics, and quantum chemistry. DFT establishes that a system of $N$ interacting electrons…
We examine anharmonic contributions to the optical phonon modes in bulk $T_d$-MoTe$_2$ through temperature-dependent Raman spectroscopy. At temperatures ranging from 100 K to 200 K, we find that all modes redshift linearly with temperature…
The transport and magnetic properties of correlated La{0.53}Sr{0.47}MnO{3} ultrathin films, grown epitaxially on SrTiO{3}, show a sharp cusp at the structural transition temperature of the substrate. Using a combination of experiment and…
This paper presents an ab initio methodology to account for electron-phonon interactions in 2D materials, focusing on transition metal dichalcogenides (TMDCs). It combines density functional theory and maximally localized Wannier functions…
We present a theoretical study of electron-phonon scattering effects in thin films made of a strong topological insulator. Phonons are modelled by isotropic elastic continuum theory with stress-free boundary conditions, and the interaction…
We have performed polarized Raman scattering measurements on the newly discovered superconductor Nd(O,F)BiS$_2$ ($T_c = 4$ K). We observe 2 Raman active modes, with frequencies in accordance with first-principles calculations. One A$_{1g}$…
Understanding the fundamental processes of light-matter interaction is important for detection of explosives and other energetic materials, which are active in the infrared and terahertz (THz) region. We report a comprehensive study on…
We have developed a novel multiscale computational scheme to describe coupled dynamics of light electromagnetic field with electrons and atoms in crystalline solids, where first-principles molecular dynamics based on time-dependent density…
Thermal transport by phonons in films with thicknesses of less than 10 nm is investigated in a soft system (Lennard-Jones argon) and a stiff system (Tersoff silicon) using two-dimensional lattice dynamics calculations and the Boltzmann…
State-of-the-art model Hamiltonians, like Fr\"ohlich's, or density functional theory approaches to electron-phonon interaction suffer from a severe overscreening error. This is due to the incorrect treatment of the screening of the ionic…
In stimulated Raman scattering, two incident optical waves induce a force oscillating at the difference of the two light frequencies. This process has enabled important applications such as the excitation and coherent control of phonons and…
Phonons diffraction and interference patterns are observed at the atomic scale, using molecular dynamics simulations in systems containing crystalline silicon and nanometric obstacles as voids or amorphous-inclusions. The diffraction…
Acoustic devices play an important role in classical information processing. The slower speed and lower losses of mechanical waves enable compact and efficient elements for delaying, filtering, and storing of electric signals at radio and…
We present a microscopic theory for ultrafast control of solids with high-intensity terahertz frequency optical pulses. When resonant with selected infrared-active vibrations, these pulses transiently modify the crystal structure and lead…
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…
We employ Molecular Dynamics (MD) simulations to study atom vibrational amplitudes in carbon-supported Molybdenum Disulphide (MoS2) nanoparticles. Enhanced and correlated atom vibrational amplitudes are observed as the nanoparticle edges…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…