No Arabic abstract
Two modifications of CeCuSn were prepared from the elements: the high-temperature (beta) modification crystallizes directly from the quenched sample, while the low-temperature (alpha) modification forms after annealing at 700 deg C for one month. Both modifications were investigated by X-ray powder and single crystal diffraction. We find for alpha-CeCuSn a structure of ZrBeSi type, space group P63/mmc, a = 458.2(1), c = 793.7(2) pm, wR2 = 0.0727, 148 F2 values, 8 variable parameters. In the case of beta-CeCuSn we find the NdPtSb type structure, space group P63mc, a = 458.4(1), c = 785.8(2) pm, wR2 = 0.0764, 233 F2 values, 11 variable parameters. The copper and tin atoms build up layers of ordered [Cu3Sn3] hexagons. The layers are planar in beta-CeCuSn, however, with highly anisotropic displacements of the copper and tin atoms. In alpha-CeCuSn a puckering effect is observed resulting in a decrease of the c lattice parameter. Both modifications of CeCuSn exhibit antiferromagnetic ordering, however, there is a considerable difference in their magnetic behaviour. We show the anomalies in the physical properties of the alpha- and beta- modifications of CeCuSn by Mossbauer spectroscopy,magnetic and specific heat measurements and explain their structure-property relations.
We report synthesis of single crystalline NaMnAs, confirm its antiferromagnetic order and characterise the sample by photoemission spectroscopy. The electronic structure was studied using optical transmittance, x-ray and ultraviolet spectroscopy and by theoretical modeling using local density approximation (LDA) extended to LDA+U when Heisenberg model parameters were determined. Optical transmittance measurement have confirmed the theoretical predictions that NaMnAs is a semiconductor. Also the Neel temperature was closer determined for the first time from temperature dependence of magnetization, in agreement with our Monte Carlo simulations.
We report on the crystal structure, magnetic susceptibility, specific heat, electrical and thermoelectrical properties of AmPd5Al2, the americium counterpart of the unconventional superconductor NpPd5Al2. AmPd5Al2 crystallizes in the ZrNi2Al5-type of structure with lattice parameters: a = 4.1298 A and c = 14.7925 A. Magnetic measurements of AmPd5Al2 indicate a paramagnetic behavior with no hint of magnetic ordering nor superconductivity down to 2 K. This aspect is directly related to its 5f6 electronic configuration with J = 0. The specific heat measurements confirm the non magnetic ground state of this compound. The low temperature electronic specific heat gamma_el = 20 mJ mol-1K-2 is clearly enhanced as compared to americium metal. All transport measurements obtained point to a metallic behavior in AmPd5Al2.
In the exploration of new osmium based double perovskites, Sr2FeOsO6 is a new insertion in the existing family. The polycrystalline compound has been prepared by solid state synthesis from the respective binary oxides. PXRD analysis shows the structure is pseudo-cubic at room temperature, whereas low-temperature synchrotron data refinements reveal the structure to be tetragonal, space group I4/m. Heat capacity and magnetic measurements of Sr2FeOsO6 indicated the presence of two magnetic phase transitions at T1 = 140 K and T2 = 67 K. Band structure calculations showed the compound as a narrow energy gap semiconductor, which supports the experimental results obtained from the resistivity measurements. The present study documents significant structural and electronic effects of substituting Fe3+ for Cr3+ ion in Sr2CrOsO6.
Structural and electronic properties of the alpha- and gamma-phases of cerium sesquisulfide, Ce2S3, are examined by first-principles calculations using the GGA+U extension of density functional theory. The strongly correlated f-electrons of Ce are described by a Hubbard-type on-site Coulomb repulsion parameter. A single parameter of $U^/prime$=4 eV yields excellent results for crystal structures, band gaps, and thermodynamic stability for both Ce2S3 allotropes. This approach gives insights in the difference in color of brownish-black alpha-Ce2S3 and dark red gamma-Ce2S3. The calculations predict that both Ce2S3 modifications are insulators with optical gaps of 0.8 eV (alpha-phase) and 1.8 eV (gamma-phase). The optical gaps are determined by direct electronic excitations at k=Gamma from localized and occupied Ce 4f-orbitals into empty Ce 5d-states. The f-states are situated between the valence and conduction bands. The difference of 1 eV between the optical gaps of the two Ce2S3 modifications is explained by different coordinations of the cerium cations by sulfur anions. For both Ce2S3 modifications the calculations yield an effective local magnetic moment of 2.6 $mu_B$ per cerium cation, which is in agreement with measurements. The electronic energy of the alpha-phase is computed to be 6 kJ/mol lower than that of the gamma-phase, which is consistent with the thermodynamic stability of the two allotropes.
Two intermetallic FeAl compounds with Al content of 70.68 and 72.17 at.pct were studied using Mossbauer spectroscopy (5 to 296 K) and X-ray diffraction (15 to 300 K). The compounds were found to crystallize in the orthorhombic Cmcm space group (eta-phase). The collected data revealed that dynamics of the Fe atoms (harmonic in entire temperature range) is significantly different that Al atoms. For the latter strong anharmonicity was evidenced. Moreover, it was found that partial filling of the different Al sites leads to occurrence of low and high symmetry coordination of Fe atoms, which was reflected in occurrence of two distinct doublets in Mossbauer spectra. All spectral parameters of the doublets as well as the Debye temperature, force constant, kinetic and potential energies of vibrations were determined. Those results revealed significant differences between both alloys, likely originating from approaching the stability boundary of the eta-phase for Fe-Al 72.17 at.pct alloy.