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

We present the Raman scattering results on layered 2D semiconducting ferromagnetic compound CrSiTe$_3$. Four Raman active modes, predicted by symmetry, have been observed and assigned. The experimental results are supported by DFT…

We have performed a first-principles study of the structural and vibrational properties of the three low-pressure (cubic, tetragonal, and especially monoclinic) phases of ZrO2, with special attention to the computation of the zone-center…

Low rank orthogonal tensor approximation (LROTA) is an important problem in tensor computations and their applications. A classical and widely used algorithm is the alternating polar decomposition method (APD). In this article, an improved…

Here we present details on how the cooling effects of an opto-mechanical system are affected beyond the secular approximation. To this end, a laser driven two-level quantum dot (QD) embed- ded in a phononic nano-cavity is investigated for…

We propose a fully $ \textit{ab initio} $ approach to predicting thermal attenuation in elastic helium atom scattering amplitudes, validated through strong agreement with experiments on Nb(100) and (3$\times$1)-O/Nb(100) surfaces. Our…

The electronic structure and properties of PuO$_{2}$ and Pu$_{2}$O$_{3}$ have been studied from first principles by the all-electron projector-augmented-wave (PAW) method. The local density approximation (LDA)+$U$ and the generalized…

Surfaces and interfaces offer new possibilities for tailoring the many-body interactions that dominate the electrical and thermal properties of transition metal oxides. Here, we use the prototypical two-dimensional electron liquid (2DEL) at…

We analyze extant data of Al++, Al+ and other low ions with the aim of studying the ionization properties of Damped Ly alpha systems (DLAs) from the analysis of the ratio R(Al++/Al+) = N(Al++)/N(Al+). We find good correlations…

The LDA+DMFT approach merges conventional band structure theory in the local density approximation (LDA) with a state-of-the-art many-body technique, the dynamical mean-field theory (DMFT). This new computational scheme has recently become…

A novel approach to investigation of correlation effects in the electronic structure of magnetic crystals which takes into account a frequency dependence of the self energy (so called ``LDA++ approach'') is developed. The fluctuation…

Coherent phonon excitation offers a nonthermal route to control quantum phases of condensed matter. In this work, we employ first-principles calculations to investigate the phonon landscape of (TaSe4)2I in its charge-density-wave (CDW)…

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…

Zone-folded acoustic phonons (6 THz) in 4H silicon carbide (SiC) have been coherently excited using a femtosecond near-infrared pulse and measured through transient reflectivity with a pump and probe protocol. Their amplitude is coherently…

We introduce in detail our newly developed \textit{ab initio} LDA+Gutzwiller method, in which the Gutzwiller variational approach is naturally incorporated with the density functional theory (DFT) through the "Gutzwiller density functional…

We investigate electronic and optical properties of the V-based ladder compounds NaV2O5, the iso-structural CaV2O5, as well as MgV2O5, which differs from NaV2O5 and CaV2O5 in the c axis stacking. We calculate ab initio the A_g phonon modes…

Based on a combination of cluster dynamical mean field theory (DMFT) and density functional calculations, we calculated the angle-integrated spectral density in the layered $s=1/2$ quantum magnet TiOCl. The agreement with recent…

In a recent article, Gr\"{u}nebohm et al. [Phys. Rev. B 84 132105 (2011), arXiv:1106.2820] report that they fail to reproduce the A2u ferroelectric instability of TiO2 in the rutile structure calculated with density functional theory within…

We investigate the electronic background as well as the O2-O3 mode at 330 cm^-1 of highly doped YbBa2Cu3O7-delta in B1g symmetry. Above the critical temperature Tc the spectra consist of an almost constant electronic background and…

Structural and electronic properties of CaCu{3}Ti{4}O{12} have been calculated using density-functional theory within the local spin-density approximation. After an analysis of structural stability, zone-center optical phonon frequencies…

We have studied the S=1/2 quasi-one-dimensional antiferromagnet TiOCl using single crystal x-ray diffraction and inelastic x-ray scattering techniques. The Ti ions form staggered spin chains which dimerize below Tc1 = 66 K and have an…