RESUMO
We studied the influence of the induced strain and applied electric field on the ground state of ferroelectric Ba0.7Sr0.3TiO3 thin films, deposited on the cubic (0 0 1) substrate. The dependence of the pyroelectric coefficient on the applied field is calculated for the different values of the induced strain. We found that tuning of the misfit strain in the film under the dielectric bolometer mode by the proper selection of substrate makes it possible to create the structures with very large values of the pyroelectric coefficient.
RESUMO
A phenomenological thermodynamic theory of uniaxial relaxor strontium barium niobate [Formula: see text] is developed using the Landau-Devonshire approach with two order parameters. The fourth-order thermodynamic potential allowed to explain the shape of the polarization hysteresis loops experimentally observed at different temperatures. We show that the broad maximum of the dielectric permittivity is not related to the phase transition and arise due to the coupling between polarization and true order parameter which has antiferroelectric nature. We found that the phase transition temperature is much higher than the maximum of the dielectric permittivity and very likely corresponds to so-called Burn's temperature. True order parameter has no simple relation with polar modes.
RESUMO
Anion ordering in the structure of cubic perovskite has been investigated by the group-theoretical method. The possibility of the existence of 261 ordered low-symmetry structures, each with a unique space-group symmetry, is established. These results include five binary and 14 ternary anion superstructures. The 261 idealized anion-ordered perovskite structures are considered as aristotypes, giving rise to different derivatives. The structures of these derivatives are formed by tilting of BO6 octahedra, distortions caused by the cooperative Jahn-Teller effect and other physical effects. Some derivatives of aristotypes exist as real substances, and some as virtual ones. A classification of aristotypes of anion superstructures in perovskite is proposed: the AX class (the simultaneous ordering of A cations and anions in cubic perovskite structure), the BX class (the simultaneous ordering of B cations and anions) and the X class (the ordering of anions only in cubic perovskite structure). In most perovskites anion ordering is accompanied by cation ordering. Therefore, the main classes of anion order in perovskites are the AX and BX classes. The calculated structures of some anion superstructures are reported. Comparison of predictions and experimentally investigated anion superstructures shows coherency of theoretical and experimental results.
RESUMO
Group-theoretical and thermodynamic methods of the Landau theory of phase transitions are used to investigate the hyper-kagome atomic order in structures of ordered spinels and a spinel-like Na4Ir3O8 crystal. The formation of an atom hyper-kagome sublattice in Na4Ir3O8 is described theoretically on the basis of the archetype (hypothetical parent structure/phase) concept. The archetype structure of Na4Ir3O8 has a spinel-like structure (space group Fd\bar 3m) and composition [Na1/2Ir3/2](16d)[Na3/2](16c)O(32e)4. The critical order parameter which induces hypothetical phase transition has been stated. It is shown that the derived structure of Na4Ir3O8 is formed as a result of the displacements of Na, Ir and O atoms, and ordering of Na, Ir and O atoms, ordering dxy, dxz, dyz orbitals as well. Ordering of all atoms takes place according to the type 1:3. Ir and Na atoms form an intriguing atom order: a network of corner-shared Ir triangles called a hyper-kagome lattice. The Ir atoms form nanoclusters which are named decagons. The existence of hyper-kagome lattices in six types of ordered spinel structures is predicted theoretically. The structure mechanisms of the formation of the predicted hyper-kagome atom order in some ordered spinel phases are established. For a number of cases typical diagrams of possible crystal phase states are built in the framework of the Landau theory of phase transitions. Thermodynamical conditions of hyper-kagome order formation are discussed by means of these diagrams. The proposed theory is in accordance with experimental data.
RESUMO
Group-theoretical methods of the Landau theory of phase transitions are used to investigate the structures of ordered spinels. The possibility of the existence is determined of 305 phases with different types of order in Wyckoff position 8a (including seven binary and seven ternary cation substructures), 537 phases in Wyckoff position 16d (including eight binary and 11 ternary cation substructures), 595 phases in Wyckoff position 32e (including seven binary and four ternary anion substructures) and 549 phases with simultaneous ordering in Wyckoff positions 8a and 16d (including five substructures with binary order in tetrahedral and octahedral sublattices, two substructures with ternary order in both spinel sublattices, and nine substructures with different combined types of binary and ternary order). Theoretical results and experimental data are compared. Calculated structures of the spread types of ordered low-symmetry spinel modifications are given.
RESUMO
The possible distortions in the spinel structure resulting from rotation of the tetrahedra and octahedra have been investigated by a group-theoretical method. The possibility of the existence of 28 phases of rotation of the tetrahedra and five phases of rotation of the octahedra has been shown. In all these phases the polyhedra are equivalent, but their orientation can be different. Among the phases of the tetrahedra rotation there is one phase of pure rotation, i.e. not accompanied by additional (not rotation) distortions of the structure. Of the five phases of the rotation of the octahedra three phases can be obtained only by pure rotation of the octahedra.
