Lattice dynamics and origin of ferroelectricity in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">BaTiO</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>: Linearized-augmented-plane-wave total-energy calculations

Cohen, R. E.; Krakauer, Henry

doi:10.1103/physrevb.42.6416

Cited by 592 publications

(360 citation statements)

References 23 publications

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“…B(d)-O(2p) covalency is essential for ferroelectricity in transition metal perovskites, mitigating the repulsion between otherwise rigid ion-cores, which tends to suppress ferroelectric distortion; under pressure, this mechanism eventually fails and ferroelectricity disappears. 66 Figure 3 shows that the the anisotropy between σ p,xy and σ p,z increases linearly with decreasing r s , consistent with this picture, and indicating a strengthening of the p-d hybridization mechanism as r s is reduced.…”

Section: A P-d Hybridization and Anisotropy Of Oxygen Chemical Shielsupporting

confidence: 74%

High sensitivity of O17 NMR to p-d hybridization in transition metal perovskites: First principles calculations of large anisotropic chemical shielding

Pechkis

Krakauer

2009

The Journal of Chemical Physics

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A first principles embedded cluster approach is used to calculate O chemical shielding tensors, σ, in prototypical transition metal oxide ABO3 perovskite crystals. Our principal findings are 1) a large anisotropy ofσ between deshielded σx ≃ σy and shielded σz components (z along the Ti-O bond); 2) a nearly linear variation, across all the systems studied, of the isotropic σiso and uniaxial σax components, as a function of the B-O-B bond asymmetry. We show that the anisotropy and linear variation arise from large paramagnetic contributions to σx and σy due to virtual transitions between O(2p) and unoccupied B(nd) states. The calculated isotropic δiso and uniaxial δax chemical shifts are in good agreement with recent BaTiO3 and SrTiO3 single crystal 17 O NMR measurements. In PbTiO3 and PbZrO3, calculated δiso are also in good agreement with NMR powder spectrum measurements. In PbZrO3, δiso calculations of the five chemically distinct sites indicate a correction of the experimental assignments. The strong dependence ofσ on covalent O(2p)-B(nd) interactions seen in our calculations indicates that 17 O NMR spectroscopy, coupled with first principles calculations, can be an especially useful tool to study the local structure in complex perovskite alloys.

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Section: A P-d Hybridization and Anisotropy Of Oxygen Chemical Shielsupporting

confidence: 74%

High sensitivity of O17 NMR to p-d hybridization in transition metal perovskites: First principles calculations of large anisotropic chemical shielding

Pechkis

Krakauer

2009

The Journal of Chemical Physics

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“…In particular, they are anomalous for the whole family of ferroelectric perovskites, 5,7,8,9,10 and for the class of IV-VI chalcogenides, 11 . Since both the BEC anomaly and the mechanism of the ferroelectric phase transition in most of the ferroelectric perovskites can be related to the hybridization of anion p and cation d orbitals 7,12,13 , the interesting hypothesis arises that a large value of the BEC might be an indicator of the ferroelectric materials, or materials which are on the verge of a ferroelectric transition. However, according to recent calculations the BEC do not appear to posses such a predictive capability in general.…”

Section: Introductionmentioning

confidence: 99%

Strong-correlation effects in Born effective charges

Filippetti

Spaldin

2003

Phys. Rev. B

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Large values of Born effective charges are generally considered as reliable indicators of the genuine tendency of an insulator towards ferroelectric instability. However, these quantities can be very much influenced by strong electron correlation and metallic behavior, which are not exclusive properties of ferroelectric materials. In this paper we compare the Born effective charges of some prototypical ferroelectrics with those of magnetic, non-ferroelectric compounds using a novel, self-interaction free methodology that improves on the local-density approximation description of the electronic properties. We show that the inclusion of strong-correlation effects systermatically reduces the size of the Born effective charges and the electron localization lengths. Furthermore we give an interpretation of the Born effective charges in terms of band energy structure and orbital occupations which can be used as a guideline to rationalize their values in the general case.

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“…[11][12][13][14] The goal of this letter was to investigate the effect of hydrogen on phase transition of ferroelectric ceramics through experiment and first principles calculation.…”

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confidence: 99%

Experiment and first principles investigation on the hydrogen-hindered phase transition of ferroelectric ceramics

Huang

Chu

et al. 2006

Applied Physics Letters

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In this letter, hydrogen-hindered phase transition of ferroelectric ceramics from cubic to tetragonal has been studied by experiment and first principles calculation. The calculation shows that for hydrogenated tetragonal PbTiO 3 , double-lowest-energy sites of Ti along the c axis exist no longer and the only lowest energy site locates at the center of the cell. The calculation can explain the experiment that hydrogen charged above its Curie temperature can hinder phase transition of lead zirconate titanate from cubic paraelectricity to tetragonal ferroelectricity.

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Lattice dynamics and origin of ferroelectricity inBaTiO3: Linearized-augmented-plane-wave total-energy calculations

Cited by 592 publications

References 23 publications

High sensitivity of O17 NMR to p-d hybridization in transition metal perovskites: First principles calculations of large anisotropic chemical shielding

High sensitivity of O17 NMR to p-d hybridization in transition metal perovskites: First principles calculations of large anisotropic chemical shielding

Strong-correlation effects in Born effective charges

Experiment and first principles investigation on the hydrogen-hindered phase transition of ferroelectric ceramics

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