Critical Temperature Tc and Charging Energy Ec between B-B layers of Superconducting diboride materials MgB2 in 3D JJA model

The diboride materials MB2 (M = Mg, Be, Pb, etc.) are discussed on the basis of the 3D Josephson junction array (JJA) model due to Kawabata-Shenoy-Bishop, in terms of the B-B layers in the diborides analogous to the Cu-O ones in the cuprates. We propose a possibility of superconducting materials with the MgB2-type structure which exhibit higher critical temperature Tc over 39K of MgB2. We point out a role of interstitial ionic atoms (e.g., Mg in MgB2) as capacitors between the B-B layers, which reduce the charging coupling energy in JJA.Comment: 3 pages, 1 figure included; to be published in J. Phys. Soc. Jpn. 70, No.10 (2001

Electronic Structures of CaAlSi with Different Stacking AlSi Layers by First-Principles Calculations

The full-potential linear augmented plane-wave calculations have been applied to investigate the systematic change of electronic structures in CaAlSi due to different stacking sequences of AlSi layers. The present ab-initio calculations have revealed that the multistacking, buckling and 60 degrees rotation of AlSi layer affect the electronic band structure in this system. In particular, such a structural perturbation gives rise to the disconnected and cylindrical Fermi surface along the M-L lines of the hexagonal Brillouin zone. This means that multistacked CaAlSi with the buckling AlSi layers increases degree of two-dimensional electronic characters, and it gives us qualitative understanding for the quite different upper critical field anisotropy between specimens with and without superstructure as reported previously.Comment: 4 pages, 4 figures, to be published in J. Phys. Soc. Jp

de Haas-van Alphen effect investigation of the electronic structure of Al substituted MgB_2

We report a de Haas-van Alphen (dHvA) study of the electronic structure of Al doped crystals of MgB$_2$. We have measured crystals with $\sim 7.5$% Al which have a $T_c$ of 33.6 K, ($\sim 14$% lower than pure MgB$_2$). dHvA frequencies for the $\sigma$ tube orbits in the doped samples are lower than in pure MgB$_2$, implying a $16\pm2$ reduction in the number of holes in this sheet of Fermi surface. The mass of the quasiparticles on the larger $\sigma$ orbit is lighter than the pure case indicating a reduction in electron-phonon coupling constant $\lambda$. These observations are compared with band structure calculations, and found to be in excellent agreement.Comment: 4 pages with figure

Theoretical calculations of magnetic order and anisotropy energies in molecular magnets

We present theoretical electronic structure calculations on the nature of electronic states and the magnetic coupling in the Mn12O12 free cluster and the Mn12O12(RCOO)16(H2O)4 molecular magnetic crystal. The calculations have been performed with the all-electron full-potential NRLMOL code. We find that the free Mn12O12cluster relaxes to an antiferromagneticcluster with no net moment. However, when coordinated by sixteen HCOO ligands and four H2O groups, as it is in the molecular crystal, we find that the ferrimagnetic ordering and geometrical and magnetic structure observed in the experiments is restored. Local Mn moments for the free and ligandated molecular magnets are presented and compared to experiment. We identify the occupied and unoccupied electronic states that are most responsible for the formation of the large anisotropy barrier and use a recently developed full-space and full-potential method for calculating the spin–orbit coupling interaction and anisotropy energies. Our calculated second-order anisotropy energy is in excellent agreement with experiment

Directional point-contact spectroscopy of MgB2 single crystals in magnetic fields: two-band superconductivity and critical fields

The results of the first directional point-contact measurements in MgB2 single crystals, in the presence of magnetic fields up to 9 T either parallel or perpendicular to the ab planes, are presented. By applying suitable magnetic fields, we separated the partial contributions of the sigma and pi bands to the total Andreev-reflection conductance. Their fit with the BTK model allowed a very accurate determination of the temperature dependency of the gaps (Delta_sigma and Delta_pi), that resulted in close agreement with the predictions of the two-band models for MgB2. We also obtained, for the first time with point-contact spectroscopy, the temperature dependence of the (anisotropic) upper critical field of the sigma band and of the (isotropic) upper critical field of the pi band.Comment: 2 pages, 2 figures, proceedings of M2S-HTSC-VII conference, Rio de Janeiro (May 2003

LiBC by polarized Raman spectroscopy: Evidence for lower crystal symmetry ?

The paper presents polarized Raman scattering study on a few-micron-size crystallite of LiBC with natural faces. The experiment on as grown sample has revealed a four lattice modes with frequencies at 1276 cm^-1, 830 cm^-1, 546 cm^-1 and 170 cm^-1, respectively. The number of observed Raman lines and their selection rules are incompatible with the assumed D6h symmetry. The modes at 1276 cm^-1 and 170 cm^-1 correspond to the expected Raman active modes. In contrast with the superconducting compound MgB2, the B-C bond stretching mode (at 1276 cm^-1) has rather small damping. The two "forbidden" modes (at 830 cm^-1 and 546 cm^-1) disappeared after subsequent thermal treatment.Comment: 4 pages, LaTeX, complementary experimental resul

Influence of Rb, Cs and Ba on Superconductivity of Magnesium Diboride

Magnesium diboride has been thermally treated in the presence of Rb, Cs, and Ba. Magnetic susceptibility shows onsets of superconductivity in the resulting samples at 52K (Rb), 58K (Cs) and 45K (Ba). Room-temperature 11B NMR indicates to cubic symmetry of the electric field gradient at boron site for the samples reacted with Rb and Cs, in contrast to the axial symmetry in the initial MgB2 and in the sample treated with Ba.Comment: 3 pages (twocolumn), 2 figure

High Pressure Study on MgB2

The hydrostatic pressure effect on the newly discovered superconductor MgB2 has been determined. The transition temperature Tc was found to decrease linearly at a large rate of -1.6 K/GPa, in good quantitative agreement with the ensuing calculated value of -1.4 K/GPa within the BCS framework by Loa and Syassen, using the full-potential linearlized augmented plane-wave method. The relative pressure coefficient, dlnTc/dp, for MgB2 also falls between the known values for conventional sp- and d-superconductors. The observation, therefore, suggests that electron-phonon interaction plays a significant role in the superconductivity of the compound.Comment: 8 pages, 3 figures; submitted to Physical Review B (February 14, 2001; revised March 21, 2001); minor modifications, including a discussion of the preprint by Vogt et a

Precise Tight-binding Description of the Band Structure of MgB2

We present a careful recasting of first-principles band structure calculations for MgB2 in a non-orthogonal sp-tight-binding (TB) basis. Our TB results almost exactly reproduce our full potential linearized augmented plane wave results for the energy bands, the densities of states and the total energies. Our procedure generates transferable Slater-Koster parameters which should be useful for other studies of this important material.Comment: REVTEX, 2 Encapsulated PostScript Figure