Damping mechanism for the strongly renormalized cc-axis charge transport in high-TcT_c cuprate superconductors

We analyze the $c$-axis infrared reflectivity of La$_{1.85}$Sr$_{0.15}$CuO$_4$ single crystals. The plasma edge near 6 meV, observed below $T_c$, is due to Cooper-pair tunneling. This low value of the plasma edge is consistent with the $c$-axis plasma frequency ($\nu_p$) obtained from LDA calculations ($>0.1$ eV) if we take into account that the single-particle charge transport along the $c$ axis is strongly incoherent both above and below $T_c$. We find no evidence for a reduction of the $c$-axis scattering rate ($\gamma$) below $T_c$. Our investigation suggests $h\gamma>h\nu_{p}\gg 3.5k_BT_c$, which is exactly opposite to the clean limit. VSGD.94.6.1Comment: 4 pages, figures on request. Revtex, version 2, Materials Science Center Internal Report Number VSGD.94.6.

Ab Initio Evidence for the Formation of Impurity d(3z^2-r^2) Holes in Doped La_{2-x}Sr_xCuO_4

Using the spin unrestricted Becke-3-Lee-Yang-Parr density functional, we computed the electronic structure of explicitly doped La_{2-x}Sr_xCuO_4 (x = 0.125, 0.25, and 0.5). At each doping level, an impurity hole band is formed within the undoped insulating gap. This band is well-localized to CuO_6 octahedra adjacent to the Sr impurities. The nature of the impurity hole is A_{1g} in symmetry, formed primarily from the z^2 orbital on the Cu and p_z orbitals on the apical O's. There is a strong triplet coupling of this hole with the intrinsic B_{1g} Cu x^2-y^2/O1 p_{sigma} hole on the same site. Optimization of the c coordinate of the apical O's in the doped CuO_6 octahedron lead to an asymmetric anti-Jahn-Teller distortion of the O2 atoms toward the central Cu. In particular, the O2 atom between the Cu and Sr is displaced 0.26 A while the O2 atom between the Cu and La is displaced 0.10 A. Contrary to expectations, investigation of a 0.1 A enhanced Jahn-Teller distortion of this octahedron does not force formation of an x^2-y^2 hole, but instead leads to migration of the z^2 hole to the four other CuO_6 octahedra surrounding the Sr impurity. This latter observation offers a simple explanation for the bifurcation of the Sr-O2 distance revealed in x-ray absorption fine structure data.Comment: Submitted to Phys. Rev. B. See http://www.firstprinciples.com for more informatio

Effects of metallic spacer in layered superconducting Sr2(Mgy_yTi1−y_{1-y})O3FeAs

The highly two-dimensional superconducting system Sr2(Mg$_y$Ti$_{1-y}$)O3FeAs, recently synthesized in the range of 0.2 < y < 0.5, shows an Mg concentration-dependent $T_c$. Reducing the Mg concentration from y=0.5 leads to a sudden increase in $T_c$, with a maximum $T_c$ ~40 K at y=0.2. Using first principles calculations, the unsynthesized stoichiometric y=0 and the substoichiometric y=0.5 compounds have been investigated. For the 50% Mg-doped phase (y=0.5), Sr2(Mg$_y$Ti$_{1-y}$)O3 layers are completely insulating spacers between FeAs layers, leading to the fermiology such as that found for other Fe pnictides. At y=0, representing a phase with metallic Sr2TiO3 layers, the $\Gamma$-centered Fe-derived Fermi surfaces (FSs) considerably shrink or disappear. Instead, three $\Gamma$-centered Ti FSs appear, and in particular two of them have similar size, like in MgB2. Interestingly, FSs have very low Fermi velocity in large fractions: the lowest being 0.6$\times10^6$ cm/s. Furthermore, our fixed spin moment calculations suggest the possibility of magnetic ordering, with magnetic Ti and nearly nonmagnetic Fe ions. These results indicate a crucial role of Sr2(Mg$_y$Ti$_{1-y}$)O3 layers in this superconductivity.Comment: 7 pages; Proceedings of ICSM-201

Electronic structure of CaCuO2 from the B3LYP hybrid density functional

Published versio

Insights into the function of silver as an oxidation catalyst by ab initio, atomistic thermodynamics

To help understand the high activity of silver as an oxidation catalyst, e.g., for the oxidation of ethylene to epoxide and the dehydrogenation of methanol to formaldehyde, the interaction and stability of oxygen species at the Ag(111) surface has been studied for a wide range of coverages. Through calculation of the free energy, as obtained from density-functional theory and taking into account the temperature and pressure via the oxygen chemical potential, we obtain the phase diagram of O/Ag(111). Our results reveal that a thin surface-oxide structure is most stable for the temperature and pressure range of ethylene epoxidation and we propose it (and possibly other similar structures) contains the species actuating the catalysis. For higher temperatures, low coverages of chemisorbed oxygen are most stable, which could also play a role in oxidation reactions. For temperatures greater than about 775 K there are no stable oxygen species, except for the possibility of O atoms adsorbed at under-coordinated surface sites Our calculations rule out thicker oxide-like structures, as well as bulk dissolved oxygen and molecular ozone-like species, as playing a role in the oxidation reactions.Comment: 15 pages including 9 figures, Related publications can be found at http://www.fhi-berlin.mpg.de/th/paper.htm

Valence fluctuations in CeIn 3 under the effect of pressure

71.20.-b Electron density of states and band structure of crystalline solids, 31.30.Gs Hyperfine interactions and isotope effects, 75.20.Hr Local moment in compounds and alloys; Kondo effect, valence fluctuations, heavy fermions,