Related papers: Optical Study of the Electronic Structure and Corr…
Ruthenates comprise an interesting class of materials with a wide range of extremely exciting properties, and thus the discovery of new stable ruthenates remains an active area of investigation. We report the crystal growth and…
The electronic, structural, optical, and thermoelectric properties of the Cs2O cubic structure have been investigated using density functional theory (DFT). The calculations utilize a full relativistic version of the full-potential…
The electronic structure of the honeycomb lattice iridates Na2IrO3 and Li2IrO3 has been investigated using resonant inelastic x-ray scattering (RIXS). Crystal-field split d-d excitations are resolved in the high-resolution RIXS spectra. In…
In modern transformation optics, one explores metamaterials with properties that vary from point to point in space and time, suitable for applications in devices such as an "optical invisibility cloak" and an "optical black hole". We…
Using first-principles electronic structure calculations, we have extensively studied the electronic and magnetic properties of alkali sodium superoxide (NaO2) in comparison with that of potassium superoxide (KO2) both at high and low…
The optical properties of Ba$_{0.6}$K$_{0.4}$Fe$_{2}$As$_{2}$ have been determined in the normal state for a number of temperatures over a wide frequency range. Two Drude terms, representing two groups of carriers with different scattering…
The layered sodium cobalt oxyhydrate superconductor Na0.3CoO2*1.4H2O is shown through X-ray diffraction and thermogravimetric studies to be one of a series of hydrated phases of Na0.3CoO2. Further, it is shown that the material is…
Element- and site-specific resonant inelastic x-ray scattering spectroscopy (RIXS) is employed to investigate electron correlation effects in {$\rm NaV_2O_5$}. In contrast to single photon techniques, RIXS at the vanadium $L_3$ edge is able…
We report first-principles calculations of the frequency dependent linear and second-order optical properties of the two probable extended-solid phases of CO$_2$--V, i.e. $I\bar42d$ and $P2_12_12_1$. Compared to the parent $Cmca$ phase the…
We discuss the discrepancy between the measured optical Drude weight and band structure calculations in LaFePO and other iron-based superconductors. This discrepancy is mostly due to mass renormalization arising from electronic correlation…
The Coulomb repulsion, impeding electrons' motion, has an important impact on the charge dynamics. It mainly causes a reduction of the effective metallic Drude weight (proportional to the so-called optical kinetic energy), encountered in…
Density functional theory and molecular dynamics simulations have been used to optimize the structure of nanowires of SiO2. The starting structures were based on b-cristobalite, orthotridymite, b-tridymite, and rutile crystals. The analysis…
The search for oxide materials with physical properties similar to the cuprate high Tc superconductors, but based on alternative transition metals such as nickel, has grown and evolved over time. The recent discovery of superconductivity in…
We report the structural, elastic and vibrational properties of five ionic-molecular solid oxidizers MNO$_3$ (M = Li, Na, K) and MClO$_3$ (M = Na, K). By treating long range electron-correlation effects, dispersion corrected method leads to…
The synthesis, structure, and elementary magnetic and electronic properties are reported for layered compounds of the type Na3-xMIr2O6 and Na3-xM2IrO6, where M is a transition metal from the 3d series (M=Zn, Cu, Ni, Co, Fe and Mn). The…
Infrared spectroscopy has emerged as a premier experimental technique to probe enigmatic effects arising from strong correlations in solids. Here we report on recent advances in this area focusing on common patterns in correlated electron…
By means of density functional theory the electronic structure of the MgB2 superconductor was characterised and compared with that of the related iso-structural systems: AlB2, ZrB2, NbB2, and TaB2. Using the full-potential linearized…
Co-intercalation is a potential approach to influence the voltage and mobility with which cations insert in electrodes for energy storage devices. Combining a robust thermodynamic model with first-principles calculations, we present a…
We present infrared ab-plane conductivity data for the layered cobaltate Na$_x$CoO$_2$ at three different doping levels ($x=0.25, 0.50$, and 0.75). The Drude weight increases monotonically with hole doping, $1-x$. At the lowest hole doping…
We have investigated the optical conductivity of the prominent valence fluctuating compounds EuIr2Si2 and EuNi2P2 in the infrared energy range to get new insights into the electronic properties of valence fluctuating systems. For both…