Superconductivity and Electronic Structure of Perovskite MgCNi3

The electronic structure, stability, electron phonon coupling and superconductivity of the non-oxide perovskite MgCNi$_3$ are studied using density functional calculations. The band structure is dominated by a Ni $d$ derived density of states peak just below the Fermi energy, which leads to a moderate Stoner enhancement, placing MgCNi$_3$ in the range where spin fluctuations may noticeably affect transport, specific heat and superconductivity, providing a mechanism for reconciling various measures of the coupling $\lambda$. Strong electron phonon interactions are found for the octahedral rotation mode and may exist for other bond angle bending modes. The Fermi surface contains nearly cancelling hole and electron sheets that give unusual behavior of transport quantities particularly the thermopower. The results are discussed in relation to the superconductivity of MgCNi$_3$.Comment: 4 pages, RevTex, 5 ps figure

Structural and Magnetic Properties of Pyrochlore Solid Solutions (Y,Lu)2Ti2-x(Nb,Ta)xO7+/-y

The synthesis and characterization of the pyrochlore solid solutions, Y2Ti2-xNbxO7-y, Lu2Ti2-xNbxO7-y, Y2Ti2-xTaxO7-y and Lu2TiTaO7-y (-0.4<y<0.5), is described. Synthesis at 1600 C, and 10-5 Torr yields oxygen deficiency in all systems. All compounds are found to be paramagnetic and semiconducting, with the size of the local moments being less, in some cases substantially less, than the expected value for the number of nominally unpaired electrons present. Thermogravimetric analysis (TGA) shows that all compounds can be fully oxidized while retaining the pyrochlore structure, yielding oxygen rich pyrochlores as white powders. Powder neutron diffraction of Y2TiNbO7-based samples was done. Refinement of the data for oxygen deficient Y2TiNbO6.76 indicates the presence of a distribution of oxygen over the 8b and 48f sites. Refinement of the data for oxygen rich Y2TiNbO7.5 shows these sites to be completely filled, with an additional half filling of the 8a site. The magnetic and TGA data strongly suggest a preference for a Ti3+/(Nb,Ta)5+ combination, as opposed to Ti4+/(Nb,Ta)4+, in this pyrochlore family. In addition, the evidence clearly points to Ti3+ as the source of the localized moments, with no evidence for localized Nb4+ moments.Comment: Accepted to Journal of Solid State Chemistr

Carbon Concentration Dependence of the Superconducting Transition Temperature and Structure of MgCxNi3

The crystal structure of the superconductor MgCxNi3 is reported as a function of carbon concentration determined by powder neutron diffraction. The single-phase perovskite structure was found in only a narrow range of carbon content, 0.88 < x < 1.0. The superconducting transition temperature was found to decrease systematically with decreasing carbon concentration. The introduction of carbon vacancies has a significant effect on the positions of the Ni atoms. No evidence for long range magnetic ordering was seen by neutron diffraction for carbon stoichiometries within the perovskite phase stability range.Comment: 4 figure

Neutron Scattering Study of Crystal Field Energy Levels and Field Dependence of the Magnetic Order in Superconducting HoNi2B2C

Elastic and inelastic neutron scattering measurements have been carried out to investigate the magnetic properties of superconducting (Tc~8K) HoNi2B2C. The inelastic measurements reveal that the lowest two crystal field transitions out of the ground state occurat 11.28(3) and 16.00(2) meV, while the transition of 4.70(9) meV between these two levels is observed at elevated temperatures. The temperature dependence of the intensities of these transitions is consistent with both the ground state and these higher levels being magnetic doublets. The system becomes magnetically long range ordered below 8K, and since this ordering energy kTN ~ 0.69meV << 11.28meV the magnetic properties in the ordered phase are dominated by the ground-state spin dynamics only. The low temperature structure, which coexists with superconductivity, consists of ferromagnetic sheets of Ho{3+ moments in the a-b plane, with the sheets coupled antiferromagnetically along the c-axis. The magnetic state that initially forms on cooling, however, is dominated by an incommensurate spiral antiferromagnetic state along the c-axis, with wave vector qc ~0.054 A-1, in which these ferromagnetic sheets are canted from their low temperature antiparallel configuration by ~17 deg. The intensity for this spiral state reaches a maximum near the reentrant superconducting transition at ~5K; the spiral state then collapses at lower temperature in favor of the commensurate antiferromagnetic state. We have investigated the field dependence of the magnetic order at and above this reentrant superconducting transition. Initially the field rotates the powder particles to align the a-b plane along the field direction, demonstrating that the moments strongly prefer to lie within this plane due to the crystal field anisotropy. Upon subsequently increasing the field atComment: RevTex, 7 pages, 11 figures (available upon request); Physica

Specific heat study of the Na(0.3)CoO(2).1.3H(2)O superconductor: influence of the complex chemistry

We report results of specific heat measurements on polycrystalline samples of the layered superconductor, Na(0.3)CoO(2).1.3H(2)O. The electronic contribution to the specific heat, gamma, is found to be 12.2 mJ/mol-K2. The feature at the superconducting transition is rather sharp, becoming broad and strongly suppressed in an applied magnetic field. The data indicate a residual normal state electronic specific heat at low temperatures, implying that there is a sizable population of normal state electrons in the samples even below Tc. Inhomogeneity in the Na content, to which the superconducting state is exquisitely sensitive, appears to be the most likely explanation for these results. These results further indicate that special sample handling is required for an accurate characterization of the superconducting state in this material.Comment: publication information adde

Superconducting Properties of MgCNi3 Films

We report the magnetotransport properties of thin polycrystalline films of the recently discovered non-oxide perovskite superconductor MgCNi3. CNi3 precursor films were deposited onto sapphire substrates and subsequently exposed to Mg vapor at 700 C. We report transition temperatures (Tc) and critical field values (Hc2) of MgCNi3 films ranging in thickness from 7.5 nm to 100 nm. Films thicker than ~40 nm have a Tc ~ 8 K, and an upper critical field Hc2 ~ 14 T, which are both comparable to that of polycrystalline powders. Hall measurements in the normal state give a carrier density, n =-4.2 x 10^22 cm^-3, that is approximately 4 times that reported for bulk samples.Comment: submitted to PR

Chemical Instability of the Cobalt Oxyhydrate Superconductor under Ambient Conditions

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 exceptionally sensitive to both temperature and humidity near ambient conditions, easily dehydrating to a non-superconducting lower hydrate. The observation of this stable lower hydrate with c=13.8 angstroms implies that the superconductivity turns on in this system between CoO2 layer spacings of 6.9 and 9.9 angstroms at nominally constant chemical doping.Comment: 10 pages and 4 figure

Structural Disorder, Octahedral Coordination, and 2-Dimensional Ferromagnetism in Anhydrous Alums

The crystal structures of the triangular lattice, layered anhydrous alums KCr(SO4)2, RbCr(SO4)2 and KAl(SO4)2 are characterized by X-ray and neutron powder diffraction at temperatures between 1.4 and 773 K. The compounds all crystallize in the space group P-3, with octahedral coordination of the trivalent cations. In all cases, small amounts of disorder in the stacking of the triangular layers of corner sharing MO6 octahedra and SO4 tetrahedra is seen, with the MO6-SO4 network rotated in opposite directions between layers. The electron diffraction study of KCr(SO4)2 supports this model, which on average can be taken to imply trigonal prismatic coordination for the M3+ ions; as was previously reported for the prototype anhydrous alum KAl(SO4)2. The temperature dependent magnetic susceptibilities for ACr(SO4)2 (A = K,Rb,Cs) indicate the presence of predominantly ferromagnetic interactions. Low temperature powder neutron diffraction reveals that the magnetic ordering is ferromagnetic in-plane, with antiferromagnetic ordering between planes below 3 K.Comment: Accepted to the Journal of Solid State Chemistr

Spin Gaps in Coupled t-J Ladders

Spin gaps in coupled $t$-$J$ ladders are investigated by exact diagonalization of small clusters up to 4$\times$8 sites. At half-filling, the numerical results for the triplet excitation spectrum are in very good agreement with a second order perturbation expansion in term of small inter-ladder and intra-ladder exchange couplings between rungs ($J/J^\prime$$<$$0.25$). The band of local triplet excitations moving coherently along the ladder (with momenta close to $\pi$) is split by the inter-ladder coupling. For intermediate couplings finite size scaling is used to estimate the spin gap. In the isotropic infinite 4-chain system (two coupled ladders) we find a spin gap of $0.245 J$, roughly half of the single ladder spin gap. When the system is hole doped, bonding and anti-bonding bound pairs of holes can propagate coherently along the chains and the spin gap remains finite.Comment: 11 pages, 5 figures, uuencoded form of postscript files of figures and text, LPQTH-94/

The complex superstructure in Mg1-xAlxB2 at x~0.5

Electron diffraction and high resolution microscopy have been performed on Mg1-xAlxB2 with x~0.5. This composition displays a superstructure with a repeat period of exactly 2c along the c axis and about 10 nm in the a-b plane. The superstructure results in ring-shaped superreflections in the diffraction pattern. Irradiation by a strong electron beam results in a loss of the superstructure and a decrease of about 1% in the c lattice parameter. In-situ heating and cooling on the other hand showed that the superstructure is stable from 100 K to 700 K. Possible origins for the superstructure are proposed