First-principles investigation of SrBi2Ta2O9

Stachiotti, M. G.; Rodríguez, C. O.; Ambrosch‐Draxl, Claudia; Christensen, N. E.

doi:10.1080/00150190008216231

Cited by 6 publications

(11 citation statements)

References 12 publications

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“…The former has been used by Stachiotti et al . Following their calculations, the atomic positions are taken from ref as listed in Table . The atomic positions for orthorhombic structure are taken from the experimental data by Shimakawa et al, which are listed in Table .…”

Section: Experiments and Computationmentioning

confidence: 99%

“…The energy dispersion of the SBT unit cell by LDA 5,6 differs from that by TB . However, Stachiotti et al , showed no detailed structure around the conduction band minimum (CBM), demonstrating which of the Bi p and Ta d states has lower energy. Tsai and Dey carried out the electronic structure computation based on the pseudofunction method.…”

Section: Introductionmentioning

confidence: 98%

“…However, the intensity of the Bi 6s semicore state was obviously enlarged for the Bi-rich SBT film with Sr:Bi:Ta = 1.0:3.2:2.0. Recently, Stachiotti et al , reported the electronic structure of SBT from first principles within the local-density approximation (LDA) using the full-potential linearized augmented plane-wave (FLAPW) method. In their calculation the VB width was ≈6 eV.…”

Section: Introductionmentioning

confidence: 99%

“…The primitive cell includes 28 atoms. The structure containing one formula unit in a primitive cell can be described in terms of relatively small perturbations from a high-symmetry body-centered tetragonal structure ( I 4/ mmm , a = b = 0.391 nm) as pointed out by Stachiotti et al , …”

Section: Introductionmentioning

confidence: 99%

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Electronic Structure of SrBi₂Ta₂O₉ Powders

Shimizu¹,

Takada²,

Shimooka³

et al. 2002

Chem. Mater.

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X-ray diffraction, Raman scattering, and X-ray photoemission of SrBi2Ta2O9 powder sample (the Curie temperature of 310 °C) synthesized from a precursor solution showed that the crystal structure of the SrBi2Ta2O9 unit cell was preserved from bulk to surface, and the surface had never been covered with metallic Bi and/or Bi2O3. The theoretical valence band spectrum, derived from the density of states by full-potential linearized augmented plane-wave computation and the photoionization cross section, reproduced well the experimental valence band spectrum. The computation revealed that the valence band maximum is dominated by the O p states and that the low-energy part of the conduction band is formed from the Bi p and Ta d states hybridizing with the O p states. In the vicinity of the conduction band minimum, the hybridization between Bi p states and Ta d states is weak and the Bi p states have slightly lower energy than the Ta d states.

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Section: Experiments and Computationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 98%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Electronic Structure of SrBi₂Ta₂O₉ Powders

Shimizu¹,

Takada²,

Shimooka³

et al. 2002

Chem. Mater.

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“…Recently, theoretical band gap of 2 eV has been reported for SBT by Stachiotti et al 11,12 They perfomred first-principles electronic structure calculation of SBT using the full-potential linearized augmented planewave method ͑WIEN97͒ within the local-density approximation ͑LDA͒ to density functional theory. They also revealed the following; in the valence band there is strong hybridization of O 2p with Ta 5d and Bi 6s,p states, the valence band maximum ͑VBM͒ at X point is primarily of O 2p character is also substantial above the conduction band mimimum ͑CBM͒, and the VBM and CBM are not localized in the Bi-O layer as mentioned by the tight-binding calculation.…”

confidence: 99%

Response to “Comment on ‘Quantum-confinement effects on the optical and dielectric properties for mesocrystals of BaTiO3 and SrBi2Ta2O9’ ” [J. Appl. Phys. 88, 6092 (2000)]

Kohiki¹,

Takada²,

Shimizu³

et al. 2000

Journal of Applied Physics

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Correlation between displacive‐type ferroelectricity and electronic density of states near the Fermi level in SrBi₂Ta₂O₉

Hidaka¹,

Soejima

Noguchi

et al. 2005

Physica Status Solidi (b)

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The structural deformations around Sr, Bi, and Ta ions, and the electronic density of states near the Fermi level have been studied in paraelectric and ferroelectric phases of the layer pseudo-perovskite compound, SrBi 2 Ta 2 O 9 (SBT), by means of X-ray absorption spectra (XAS) near the absorption edges of Sr, Bi, and Ta ions. The X-ray absorption near edge structure (XANES) shows that localized largely structural deformations appear around Sr and Ta ions, but not around Bi ion in the vicinity of the ferroelectric to paraelectric structural phase transition. In both phases, there are the charge-transfer (4dL, 4d 2-. This hybridization is induced by an electronic interaction between the cations (Sr, Bi, and Ta ions) and the anions (O ions). The Fermi level is very close to the unoccupied Sr-5pπ and Ta-5d(e g ) bands, but not the unoccupied Bi-6dπ band. In the ferroelectric phase, the hybridization between the Bi ion and the oxygen ions (O2) from the (SrTa 2 O 7 ) 2-blocks considerably reduced and almost disappears. This reduction and disappearance of the hybridization increases the effective charges on O2 in the TaO 6 octahedra, while the (Bi 2 O 2 ) 2+ layers act only as insulators. Thus, the charge-up of O2 contributes a large dielectric permittivity of the pseudo-perovskite (SrTa 2 O 7 ) 2-blocks, in addition to the structural deformation induced near the phase transition at 300 °C. The strong hybridization between the Sr and oxygen ions (O1, O4, and O5) also plays a crucial role to characterize the unusual ferroelectricity in SrBi 2 Ta 2 O 9 family of compounds substituted Sr ions with other ions or vacancies.

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First-principles investigation of SrBi₂Ta₂O₉

Cited by 6 publications

References 12 publications

Electronic Structure of SrBi₂Ta₂O₉ Powders

Electronic Structure of SrBi₂Ta₂O₉ Powders

Response to “Comment on ‘Quantum-confinement effects on the optical and dielectric properties for mesocrystals of BaTiO3 and SrBi2Ta2O9’ ” [J. Appl. Phys. 88, 6092 (2000)]

Correlation between displacive‐type ferroelectricity and electronic density of states near the Fermi level in SrBi₂Ta₂O₉

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First-principles investigation of SrBi2Ta2O9

Cited by 6 publications

References 12 publications

Electronic Structure of SrBi2Ta2O9 Powders

Electronic Structure of SrBi2Ta2O9 Powders

Response to “Comment on ‘Quantum-confinement effects on the optical and dielectric properties for mesocrystals of BaTiO3 and SrBi2Ta2O9’ ” [J. Appl. Phys. 88, 6092 (2000)]

Correlation between displacive‐type ferroelectricity and electronic density of states near the Fermi level in SrBi2Ta2O9

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Product

Resources

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First-principles investigation of SrBi₂Ta₂O₉

Electronic Structure of SrBi₂Ta₂O₉ Powders

Electronic Structure of SrBi₂Ta₂O₉ Powders

Correlation between displacive‐type ferroelectricity and electronic density of states near the Fermi level in SrBi₂Ta₂O₉