Related papers: Ab-initio Phonon Calculations for the layered comp…

We report first-principles frozen-phonon calculations for the determination of the force-free geometry and the dynamical matrix of the five Raman-active A1g modes in YBa2Cu3O7. To establish the shape of the phonon potentials atomic forces…

The equilibrium ground-state structure of LiNbO3 in the paraelectric and ferroelectric phases is fully optimized in a first-principles calculation using the full-potential linearized augmented plane wave method. The equilibrium volume, c/a…

We present the phonon spectrum of TiOCl computed using hybrid density functional theory (DFT). A complete analysis of the spectrum is performed for the space group Pmmn (high symmetry phase) and the space group P2_1/m (low symmetry phase),…

The four A1-TO Gamma phonon frequencies in lithium tantalate are calculated in the frozen-phonon approach from first principles using the full-potential linearized augmented plane wave method. A good agreement with the experimental data…

We performed a Raman scattering study of thin films of LiTi$_2$O$_4$ spinel oxide superconductor. We detected four out of five Raman active modes, with frequencies in good accordance with our first-principles calculations. Three T$_{2g}$…

We present first principles density functional calculations and downfolding studies of the electronic and magnetic properties of the layered quantum spin system TiOCl. We discuss explicitely the nature of the exchange pathes and attempt to…

We calculate the electronic structure of several atoms and small molecules by direct minimization of the Self-Interaction Corrected Local Density Approximation (SIC-LDA) functional. To do this we first derive an expression for the gradient…

The electronic structure of two V-based ladder compounds, the quarter-filled NaV$_2$O$_5$ in the symmetric phase and the iso-structural half-filled CaV$_2$O$_5$ is investigated by ab initio calculations. Based on the bandstructure we…

Electronic correlations in the ground state of an idealized infinite-layer high-Tc compound are computed using the ab-initio method of local ansatz. Comparisons are made with the local-density approximation (LDA) results, and the…

We present ab initio results for the electron-phonon interaction of the \Gamma-point phonons in the tetragonal high-temperature phase of La2CuO4. Eigenfrequencies and eigenvectors for the symmetry-allowed phonon modes are calculated with…

Density Functional Theory (DFT) calculations not only allow to predict the vibrational and optical properties of solids but also to understand and disentangle the mechanisms playing a key role in the generation of coherent optical phonons.…

Here we have investigated the role of electron-phonon coupling on the Raman spectrum of narrow bandgap semiconductors APd3O4 (A = Ca, Sr) and hole-doped system Sr0.85Li0.15Pd3O4. Four Raman active phonons are observed at room temperature…

We report results on the electrodynamic response of $TiOCl$, a low-dimensional spin-1/2 quantum magnet that shows a spin gap formation for T$<T_{c1}$= 67 $K$. The Fano-like shape of a few selected infrared active phonons suggests an…

We compute electron-phonon coupling (EPC) of selected phonon modes in graphene and graphite using various ab-initio methods. The inclusion of non-local exchange-correlation effects within the GW approach strongly renormalizes the square EPC…

The atomic, electronic structure and phonon frequencies have been calculated in a cubic and low-temperature tetragonal SrTiO3 phases at the ab initio level. We demonstrate that the use of hybrid exchange-correlation PBE0 functional gives…

An ab-initio Linear Augmented Plane-Wave (LAPW) calculation of the zone-centered phonon frequencies of SnO has been performed. E$_g$ symmetry has been ascribed to the mode observed at 113 cm$^{-1}$ in Raman measurements, discarding a…

First-principles calculations within the Local Density Approximation (LDA) or Generalized Gradient Approximation (GGA), though very successful, are known to underestimate redox potentials, such as those at which lithium intercalates in…

By means of the first-principles density-functional theory calculation and Wannier interpolation, electron-phonon coupling and superconductivity are systematically explored for boron-doped LiBC (i.e. LiB$_{1+x}$C$_{1-x}$), with $x$ between…

The Kitaev quantum spin liquid epitomizes an entangled topological state, for which two flavors of fractionalized low-energy excitations are predicted: the itinerant Majorana fermion and the Z2 gauge flux. Detection of these excitations…

The properties of the phonon-induced interaction between electrons are studied using the local density approximation (LDA). Restricting the electron momenta to the Fermi surface we find generally that this interaction has a pronounced peak…