Influence of rotational instability on the polarization structure of SrTiO3

The k-space polarization structure and its strain response in SrTiO3 with rotational instability are studied using a combination of first-principles density functional calculations, modern theory of polarization, and analytic Wannier-function formulation. (1) As one outcome of this study, we rigorously prove-both numerically and analytically-that folding effect exists in polarization structure. (2) After eliminating the folding effect, we find that the polarization structure for SrTiO3 with rotational instability is still considerably different from that for non-rotational SrTiO3, revealing that polarization structure is sensitive to structure distortion of oxygen-octahedra rotation and promises to be an effective tool for studying material properties. (3) Furthermore, from polarization structure we determine the microscopic Wannier-function interactions in SrTiO3. These interactions are found to vary significantly with and without oxygen-octahedra rotation.Comment: 25 pages, 7 figure

The structure of electronic polarization and its strain dependence

The \phi(\kpp)\sim \kpp relation is called polarization structure. By density functional calculations, we study the polarization structure in ferroelectric perovskite PbTiO$_3$, revealing (1) the \kpp point that contributes most to the electronic polarization, (2) the magnitude of bandwidth, and (3) subtle curvature of polarization dispersion. We also investigate how polarization structure in PbTiO$_3$ is modified by compressive inplane strains. The bandwidth of polarization dispersion in PbTiO$_3$ is shown to exhibit an unusual decline, though the total polarization is enhanced. As another outcome of this study, we formulate an analytical scheme for the purpose of identifying what determine the polarization structure at arbitrary \kpp points by means of Wannier functions. We find that \phi(\kpp) is determined by two competing factors: one is the overlaps between neighboring Wannier functions within the plane {\it perpendicular} to the polarization direction, and the other is the localization length {\it parallel} to the polarization direction. Inplane strain increases the former while decreases the latter, causing interesting non-monotonous effects on polarization structure. Finally, polarization dispersion in another paradigm ferroelectric BaTiO$_3$ is discussed and compared with that of PbTiO$_3$.Comment: 5 Figure

Analyzing the frequency shift of physiadsorbed CO2 in metal organic framework materials

Combining first-principles density functional theory simulations with IR and Raman experiments, we determine the frequency shift of vibrational modes of CO2 when physiadsorbed in the iso-structural metal organic framework materials Mg-MOF74 and Zn-MOF74. Surprisingly, we find that the resulting change in shift is rather different for these two systems and we elucidate possible reasons. We explicitly consider three factors responsible for the frequency shift through physiabsorption, namely (i) the change in the molecule length, (ii) the asymmetric distortion of the CO$_2$ molecule, and (iii) the direct influence of the metal center. The influence of each factor is evaluated separately through different geometry considerations, providing a fundamental understanding of the frequency shifts observed experimentally.Comment: 9 pages, 4 figure

Enhanced critical current properties in Ba0.6K0.4+xFe2As2 superconductor by over-doping of potassium

Phase-pure polycrystalline Ba0.6K0.4+xFe2As2 with were prepared using a one-step solid-state reaction method. We found that over-doping of potassium can improve critical current density (Jc). High-field Jc for samples with x = 0.1 is three times higher than that for samples with x = 0. Over-doping of K has minimal effect on the critical transition temperature (Tc). Less than 0.5 K degradations in Tc was measured for samples with x = 0.1. TEM revealed high concentration of dislocations in samples with x = 0.1, resulting in enhanced flux pining. Further analyses on magnetization loops for powder samples confirm that K over-doping can promote intra-grain Jc. Our results indicate that slight excess of K in Ba0.6K0.4Fe2As2 samples is beneficial to high-field applications.Comment: 13 pages, 4 figure

High transport critical current densities in textured Fe-sheathed Sr1-xKxFe2As2+Sn superconducting tapes

We report the realization of grain alignment in Sn-added Sr1-xKxFe2As2 superconducting tapes prepared by ex-situ powder-in-tube method. At 4.2 K, high transport critical current densities Jc of 2.5x10^4 A/cm^2 (Ic = 180 A) in self-field and 3.5x10^3 A/cm^2 (Ic = 25.5 A) in 10 T have been measured. These values are the highest ever reported so far for Fe-based superconducting wires and tapes. We believe the superior Jc in our tape samples are due to well textured grains and strengthened intergrain coupling achieved by Sn addition. Our results demonstrated an encouraging prospect for application of iron based superconductors.Comment: 14 pages, 4 figure