First-principles study of structural and vibrational properties of SrZrO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>3</mml:mn></mml:msub></mml:math>

Amisi, Safari; Bousquet, Éric; Katcho, Karume; Ghosez, Philippe

doi:10.1103/physrevb.85.064112

Cited by 63 publications

(70 citation statements)

References 33 publications

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“…This additional X + 5 542 mode is also found in P nma of ABO 3 perovskites [83,84] to similar antipolar motions but of oxygen instead of the A site 546 (see Fig. 4).…”

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First-principles reinvestigation of bulk WO3

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6Using first-principles calculations, we analyze the structural properties of tungsten trioxide WO 3 . Our calculations rely on density functional theory and the use of the B1-WC hybrid functional, which provides very good agreement with experimental data. We show that the hypothetical high-symmetry cubic reference structure combines several ferroelectric and antiferrodistortive (antipolar cation motions, rotations, and tilts of oxygen octahedra) structural instabilities. Although the ferroelectric instability is the largest, the instability related to antipolar W motions combines with those associated to oxygen rotations and tilts to produce the biggest energy reduction, yielding a P 2 1 /c ground state. This nonpolar P 2 1 /c phase is only different from the experimentally reported P c ground state by the absence of a very tiny additional ferroelectric distortion. The calculations performed on a stoichiometric compound so suggest that the low-temperature phase of WO 3 is not intrinsically ferroelectric and that the experimentally observed ferroelectric character might arise from extrinsic defects such as oxygen vacancies. Independently, we also identify never observed R3m and R3c ferroelectric metastable phases with large polarizations and low energies close to the P 2 1 /c ground state, which makes WO 3 a potential antiferroelectric material. The relative stability of various phases is discussed in terms of the anharmonic couplings between different structural distortions, highlighting a very complex interplay.

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“…This additional X + 5 542 mode is also found in P nma of ABO 3 perovskites [83,84] to similar antipolar motions but of oxygen instead of the A site 546 (see Fig. 4).…”

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confidence: 66%

“…In this paper we do not 82 only focus on the electronic structure but also extensively 83 study the structural stabilities and metastabilities of the 84 various phases. We show that the hybrid functional B1-WC 85 is preferable for the study of the electronic and structural 86 properties of WO 3 over previous approaches.…”

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First-principles reinvestigation of bulk WO3

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“…53 These instabilities are very common in cubic perovskites and were very well studied. [54][55][56] Having established the phonon instabilities of the ideal cubic phase we now present the outcomes of our structural search, which is based on the stabilization of the negative phonon modes through suitable atomic displacements.…”

Section: A Phonon Dispersion Of Cubic Phasementioning

confidence: 99%

Structural determination and electronic properties of the 4dperovskite SrPdO3

Franchini

2014

Phys. Rev. B

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The structure and ground state electronic structure of the recently synthesized SrPdO3 perovskite [A. Galal et al., J. Power Sources, 195, 3806 (2010)] have been studied by means of screened hybrid functional and the GW approximation with the inclusion of electron-hole interaction within the testcharge/test-charge scheme. By conducting a structural search based on lattice dynamics and group theoretical method we identify the orthorhombic phase with Pnma space group as the most stable crystal structure. The phase transition from the ideal cubic perovskite structure to the Pnma one is explained in terms of the simultaneous stabilization of the antiferrodistortive phonon modes R + 4 and M + 3 . Our results indicate that SrPdO3 exhibits an insulating ground state, substantiated by a GW0 gap of about 1.1 eV. Spin polarized calculations suggests that SrPdO3 adopts a low spin state (t ↑↓↑↓↑↓ 2g e 0 g ), and is expected to exhibit spin excitations and spin state crossovers at finite temperature, analogous to the case of 3d isoelectronic LaCoO3. This would provide a new playground for the study of spin state transitions in 4d oxides and new opportunity to design multifunctional materials based on 4d Pnma building block.

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“…This invariant couples the P nma rotations, Q M and Q R , to the antipolar motion of the A-site cations, Q X , ensuring that once Q M and Q R become nonzero, a finite Q X is induced [50] even when stable in P m3m.…”

Section: The Importance Of A-site Cation Displacements In the Pnma Stmentioning

confidence: 99%

Polar octahedral rotations: A path to new multifunctional materials

Benedek

Mulder

Fennie

2012

Journal of Solid State Chemistry

223

241

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Perovskite ABO 3 oxides display an amazing variety of phenomena that can be altered by subtle changes in the chemistry and internal structure, making them a favorite class of materials to explore the rational design of novel properties. Here we highlight a recent advance in which rotations of the BO 6 octahedra give rise to a novel form of ferroelectricity -hybrid improper ferroelectricity. Octahedral rotations also strongly influence other structural, magnetic, orbital, and electronic degrees of freedom in perovskites and related materials. Octahedral rotation-driven ferroelectricity consequently has the potential to robustly control emergent phenomena with an applied electric field. The concept of 'functional' octahedral rotations is introduced and the challenges for materials chemistry and the possibilities for new rotationdriven phenomena in multifunctional materials are explored.

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First-principles study of structural and vibrational properties of SrZrO3

Cited by 63 publications

References 33 publications

First-principles reinvestigation of bulk WO3

First-principles reinvestigation of bulk WO3

Structural determination and electronic properties of the 4dperovskite SrPdO3

Polar octahedral rotations: A path to new multifunctional materials

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