Magnetoelastic coupling in RETiO3 (RE = La, Nd, Sm, Gd, Y)

A detailed analysis of the crystal structure in RETiO3 with RE = La, Nd, Sm, Gd, and Y reveals an intrinsic coupling between orbital degrees of freedom and the lattice which cannot be fully attributed to the structural deformation arising from bond-length mismatch. The TiO6 octahedra in this series are all irregular with the shape of the distortion depending on the RE ionic radius. These octahedron distortions vary more strongly with temperature than the tilt and rotation angles. Around the Ti magnetic ordering all compounds exhibit strong anomalies in the thermal-expansion coefficients, these anomalies exhibit opposite signs for the antiferromagnetic and ferromagnetic compounds. Furthermore the strongest effects are observed in the materials close to the magnetic cross-over from antiferromagnetic to ferromagnetic order

Crystal and magnetic structure of LaTiO3 : evidence for non-degenerate t2gt_{2g}-orbitals

The crystal and magnetic structure of LaTiO3 ~ has been studied by x-ray and neutron diffraction techniques using nearly stoichiometric samples. We find a strong structural anomaly near the antiferromagnetic ordering, T$_N$=146 K. In addition, the octahedra in LaTiO3 exhibit an intrinsic distortion which implies a splitting of the t2g-levels. Our results indicate that LaTiO3 should be considered as a Jahn-Teller system where the structural distortion and the resulting level splitting are enhanced by the magnetic ordering.Comment: 4 pages 5 figure

G-type antiferromagnetism and orbital ordering due to the crystal field from the rare-earth ions induced by the GdFeO_3-type distortion in RTiO_3 with R=La, Pr, Nd and Sm

The origin of the antiferromagnetic order and puzzling properties of LaTiO_3 as well as the magnetic phase diagram of the perovskite titanates are studied theoretically. We show that in LaTiO_3, the t_{2g} degeneracy is eventually lifted by the La cations in the GdFeO_3-type structure, which generates a crystal field with nearly trigonal symmetry. This allows the description of the low-energy structure of LaTiO_3 by a single-band Hubbard model as a good starting point. The lowest-orbital occupation in this crystal field stabilizes the AFM(G) state, and well explains the spin-wave spectrum of LaTiO_3 obtained by the neutron scattering experiment. The orbital-spin structures for RTiO_3 with R=Pr, Nd and Sm are also accounted for by the same mechanism. We point out that through generating the R crystal field, the GdFeO_3-type distortion has a universal relevance in determining the orbital-spin structure of the perovskite compounds in competition with the Jahn-Teller mechanism, which has been overlooked in the literature. Since the GdFeO_3-type distortion is a universal phenomenon as is seen in a large number of perovskite compounds, this mechanism may also play important roles in other compounds of this type.Comment: 20 pages, 15 figure

A microstructure based numerical simulation of microwave sintering of specialized SOFC materials

An on-going project is investigating novel materials such La\u2082NiO\u2084 for use as SOFC cathode materials. Owing to their more complex electrochemical properties, these classes of materials have proven to be good electromagnetic susceptors and consequently are being processed with microwave sintering. Finite element code has been developed for simulating the sintering of porous ceramic materials, and is capable of treating local microstructural features derived from the powder properties of the compact. The objective of the project is to develop a microstructure based numerical simulation of heat uptake in a microwave field in order to explore suitable sintering processing conditions and parameter ranges. Specifically, field values of the compact density, particle size distribution and temperature can be traced over time. Since the particle size distribution is a field variable, the simulation should prove to be a useful research tool for microstructure design through powder compact sintering, for novel SOFC materials which have complex responses to microwave energy.NRC publication: Ye

Structural and sintering characteristics of the La2Ni1-xCoxO4+() series

Peer reviewed: YesNRC publication: Ye