First-principles calculations of ferroelectric properties in AA′BB′O<sub>6</sub>
 double perovskites with different types of cation ordering

Zamkova, N. G.; Zhandun, V. S.; Зиненко, В. И.

doi:10.1002/pssb.201349084

Cited by 9 publications

(6 citation statements)

References 21 publications

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“…Ordering of cations along the [111]-direction as in AA′B 2 O 6 perovskites and depicted in Fig. 3c, requires tilts consisting of two modes (such as a − a − c + ) as already described, 41,96 or alternatively a single mode as recently pointed out by Young and Rondinelli. 97 In the latter case, only out-of-phase rotations are required: first-principles calculations on a series of aluminates, including LaNdAl 2 O 6 , LaPrAl 2 O 6 , and CePrAl 2 O 6 , found that while only LaPrAl 2 O 6 and CePrAl 2 O 6 are polar (Imm2), LaNdAl 2 O 6 is chiral and non-polar (space group R32).…”

Section: -81mentioning

confidence: 60%

Understanding ferroelectricity in layered perovskites: new ideas and insights from theory and experiments

et al. 2015

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ABO 3 perovskites have fascinated solid-state chemists and physicists for decades because they display a seemingly inexhaustible variety of chemical and physical properties. However, despite the diversity of properties found among perovskites, very few of these materials are ferroelectric, or even polar, in bulk. In this Perspective, we highlight recent theoretical and experimental studies that have shown how a combination of non-polar structural distortions, commonly tilts or rotations of the BO 6 octahedra, can give rise to polar structures or ferroelectricity in several families of layered perovskites. We discuss the crystal chemical origin of the polarization in each of these families -which emerges through a so-called 'trilinear coupling' or 'hybrid improper' mechanism -and emphasize areas in which further theoretical and experimental investigation is needed. We also consider how this mechanism may provide a generic route for designing not only new ferroelectrics, but also materials with various other multifunctionalities, such as magnetoelectrics and electric field-controllable metal-insulator transitions.

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Section: -81mentioning

confidence: 60%

Understanding ferroelectricity in layered perovskites: new ideas and insights from theory and experiments

et al. 2015

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“…While cooperative first-order Jahn–Teller distortions or octahedral rotations maintain the centricity of the perovskite structure, recently applied group theoretical arguments have shown that the combination of cation ordering and octahedral rotations are sufficient to inversion symmetry in ordered (A,A′)B 2 O 6 perovskites without acentric atomic displacements. − Our interest in (ABO 3 ) n =1 /(AO) Ruddlesden–Popper (214, RP) compounds stems from their layered two-dimensional (2D) topology . The RP crystal structure may be derived from the perovskite structure by considering variations in layers of ABO 3 perovskite blocks stacked along the [001] direction with an extra sheet of an AO rocksalt layer interleaved every n layers (Figure ).…”

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confidence: 99%

Crystal-Chemistry Guidelines for Noncentrosymmetric A₂BO₄Ruddlesden−Popper Oxides

2013

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Noncentrosymmetric (NCS) phases are seldom seen in layered A2BO4 Ruddlesden-Popper (214 RP) oxides. In this work, we uncover the underlying crystallographic symmetry restrictions that enforce the spatial parity operation of inversion and then subsequently show how to lift them to achieve NCS structures. Simple octahedral distortions alone, while impacting the electronic and magnetic properties, are insufficient. We show using group theory that the condensation of two distortion modes, which describe suitable symmetry unique octahedral distortions or a combination of a single octahedral distortion with a "compositional" A or B cation ordering mode, is able to transform the centrosymmetric aristotype into a NCS structure. With these symmetry guidelines, we formulate a data-driven model founded on Bayesian inference that allows us to rationally search for combinations of A- and B-site elements satisfying the inversion symmetry lifting criterion. We describe the general methodology and apply it to 214 iridates with A(2+) cations, identifying RP-structured Ca2IrO4 as a potential NCS oxide, which we evaluate with density functional theory. We find a strong energetic competition between two closely related polar and nonpolar low-energy crystal structures in Ca2IrO4 and suggest pathways to stabilize the NCS structure.

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“…It should be noted that the maximum displacements in the eigenvector of the E u mode are observed in the lead and oxygen ions. Following [12] and using the Bilbao crystallo graphic server [13,14], we found that the condensa tion of any two of the three unstable modes leads to the monoclinic phase with the polar symmetry group P2 1 . The structure of the low symmetry phase was com pletely optimized.…”

Section: Computational Techniquementioning

confidence: 99%

Ab initio investigation of the magnetic and ferroelectric properties of double perovskites LaPbMeSbO6 (Me = Mn, Fe, Co, Ni)

Zhandun

Зиненко

2015

Phys. Solid State

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The results of ab initio calculations of the ferroelectric and magnetic properties of the recently synthesized double perovskites LaPbMeSbO 6 (Me 2+ = Mn 2+ , Fe 2+ , Co 2+ , Ni 2+ ) have been presented. The ordered double perovskites with a layered ordering of cations A and A' and a checkerboard ordering of cations B and B' have been considered. The calculation of the lattice dynamics has revealed instabilities in the phonon spectra of the high symmetry phase of these compounds. The condensation of unstable modes leads to a sta ble polar phase P2 1 . The spontaneous polarization in this phase is found to be ~30 µC/cm 2 . The magnetic ground state is antiferromagnetic with an antiparallel direction of the magnetic moments in adjacent planes along the [001] direction. The Néel temperatures are estimated in the mean field approximation. The pres ence of the ferroelectric and magnetic order parameters in the structure suggests that the studied double per ovskites with the simultaneous ordering of the cations are potential multiferroics.

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First-principles calculations of ferroelectric properties in AA′BB′O₆ double perovskites with different types of cation ordering

Cited by 9 publications

References 21 publications

Understanding ferroelectricity in layered perovskites: new ideas and insights from theory and experiments

Understanding ferroelectricity in layered perovskites: new ideas and insights from theory and experiments

Crystal-Chemistry Guidelines for Noncentrosymmetric A₂BO₄Ruddlesden−Popper Oxides

Ab initio investigation of the magnetic and ferroelectric properties of double perovskites LaPbMeSbO6 (Me = Mn, Fe, Co, Ni)

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First-principles calculations of ferroelectric properties in AA′BB′O6 double perovskites with different types of cation ordering

Cited by 9 publications

References 21 publications

Understanding ferroelectricity in layered perovskites: new ideas and insights from theory and experiments

Understanding ferroelectricity in layered perovskites: new ideas and insights from theory and experiments

Crystal-Chemistry Guidelines for Noncentrosymmetric A2BO4Ruddlesden−Popper Oxides

Ab initio investigation of the magnetic and ferroelectric properties of double perovskites LaPbMeSbO6 (Me = Mn, Fe, Co, Ni)

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Product

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First-principles calculations of ferroelectric properties in AA′BB′O₆ double perovskites with different types of cation ordering

Crystal-Chemistry Guidelines for Noncentrosymmetric A₂BO₄Ruddlesden−Popper Oxides