Normal mode determination of perovskite crystal structures with octahedral rotations: theory and applications

@article{Islam2013NormalMD,
  title={Normal mode determination of perovskite crystal structures with octahedral rotations: theory and applications},
  author={Mohammad Ashraful Islam and James M. Rondinelli and Jonathan E. Spanier},
  journal={Journal of Physics: Condensed Matter},
  year={2013},
  volume={25}
}
Nuclear site analysis methods are used to enumerate the normal modes of ABX3 perovskite polymorphs with octahedral rotations. We provide the modes of the 14 subgroups of the cubic aristotype describing the Glazer octahedral tilt patterns, which are obtained from rotations of the BX6 octahedra with different sense and amplitude about high-symmetry axes. We tabulate all normal modes of each tilt system and specify the contribution of each atomic species to the mode displacement pattern… 

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References

SHOWING 1-10 OF 44 REFERENCES

PARAMETERIZATION OF THE CRYSTAL STRUCTURES OF CENTROSYMMETRIC ZONE-BOUNDARY-TILTED PEROVSKITES: AN ANALYSIS IN TERMS OF SYMMETRY-ADAPTED BASIS-VECTORS OF THE CUBIC ARISTOTYPE PHASE

The methods of group theory have been used to decompose the crystal structures of centrosymmetric perovskites, ABX 3 , that exhibit zone-boundary tilting of the BX 6 octahedra. For the fourteen

An original polymorph sequence in the high-temperature evolution of the perovskite Pb2TmSbO6.

Dielectric permittivity measurements indicate the presence of a paraelectric/antiferroelectric transition (associated with the last structural transition), as suggested by the negative Curie temperature obtained from the Curie-Weiss fit of the reciprocal permittivities.

Octahedral Tilting in Perovskites. II. Structure Stabilizing Forces

The 23 Glazer tilt systems describing octahedral tilting in perovskites have been investigated. The various tilt systems have been compared in terms of their A-cation coordination and it is shown

Lattice normal modes and electronic properties of the correlated metal LaNiO$_3$

We use density functional theory (DFT) calculations to study the lattice vibrations and electronic properties of the correlated metal LaNiO$_3$. To characterize the rhombohedral to cubic structural

Structural phases of strained LaAlO3 driven by octahedral tilt instabilities

We investigate the effect of epitaxial strain on [001]-oriented ${\text{LaAlO}}_{3}$ using first-principles density-functional calculations. We find a series of structural phase transitions between

Comparative study of optical phonons in the rhombohedrally distorted perovskites LaAlO 3 and LaMnO 3

The Raman and infrared phonons of isostructural rhombohedral LaMnO3 and LaAlO3 are studied at room temperature. The experimental spectra are compared with the prediction of lattice-dynamical

Normal mode determination in crystals

The group theoretical methods by which the symmetries of normal modes in crystals may be determined are outlined, and a series of tables are presented to facilitate rapid determination of the

Raman phonons and Raman Jahn–Teller bands in perovskite‐like manganites

The perovskite-like manganites RAMnO, where R is a trivalent rare earth or Y and A is a divalent alkaline earth element, are characterized by a strong interplay of magnetism, electric transport and

Control of octahedral connectivity in perovskite oxide heterostructures: An emerging route to multifunctional materials discovery

Research in ABO 3 perovskite oxides ranges from fundamental scientifi c studies in superconductivity and magnetism to technologies for advanced low-power electronics, energy storage, and conversion.