Sulphides with the GdFeO<sub>3</sub> structure

Lelieveld, R.; IJdo, D.J.W.

doi:10.1107/s056774088000845x

Cited by 162 publications

(169 citation statements)

References 8 publications

(11 reference statements)

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“…Tilt angles of the BO 6 octahedra were calculated from bond angles following refs. [38,39]. The obtained results are given in Table 8.…”

Section: Discussionmentioning

confidence: 69%

“…During the refinements the two A-type cations (La and Pb) and the octahedrally coordinated metal cations (Fe and Ti) were allowed to vary their occupation on the possible metal sites. The refined atomic coordinates at low and room temperature were used to calculate the magnitude of the tilting angles [38,39]. The IVTON software [40] was employed to characterize the coordination spheres of the A and B-site cations and to obtain bond lengths, volumes of coordination polyhedral and displacements of cations from the centers of the coordination polyhedra.…”

Section: Specific Heat Measurementsmentioning

confidence: 99%

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Preparation, structural, dielectric and magnetic properties of LaFeO3–PbTiO3 solid solutions

Иванов

Tellgren

Porcher

et al. 2012

Materials Research Bulletin

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“…Tilt angles of the BO 6 octahedra were calculated from bond angles following refs. [38,39]. The obtained results are given in Table 8.…”

Section: Discussionmentioning

confidence: 69%

Section: Specific Heat Measurementsmentioning

confidence: 99%

Preparation, structural, dielectric and magnetic properties of LaFeO3–PbTiO3 solid solutions

Иванов

Tellgren

Porcher

et al. 2012

Materials Research Bulletin

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“…For S conf , only the solid product needs to be considered as the solid reactant is a pure compound and the gaseous species in both the reactant and product can be regulated to be predominantly the reactant gas, as was the case in the experimental works cited above in which flowing reactant gas was used. 16,51 For calculation purposes, we assume an ideal solution, with no excess free energy of mixing.…”

Section: Formation Energy Results For Replacing O With S In Pbtiomentioning

confidence: 99%

Density functional theory study of hypotheticalPbTiO3-based oxysulfides

et al. 2014

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Using density functional theory (DFT) within the local density approximation (LDA), we calculate the physical and electronic properties of PbTiO 3 (PTO) and a series of hypothetical compounds PbTiO 3-x S x x = 0.2, 0.25, 0.33, 0.5, 1, 2, and 3 arranged in the corner-sharing cubic perovskite structure. We determine that replacing the apical oxygen atom in the PTO tetragonal unit cell with a sulfur atom reduces the x = 0 LDA calculated band gap of 1.47 eV to 0.43 -0.67 eV for x = 0.2 -1 and increases the polarization. PBE0 and GW methods predict that the compositions x = 0.2-2 will have band gaps in the visible range. For all values of x < 2, the oxysulfide perovskite retains the tetragonal phase of PbTiO 3 , and the a lattice parameter remains within 2.5% of the oxide. Thermodynamic analysis indicates that chemical routes using high temperature gas, such as H 2 S and CS 2 , can be used to substitute O for S in PTO for the compositions x = 0.2 -0.5.

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“…69) (Chen, Eichhorn & Fanwick, 1992;Chen, Wong-Ng & Eichhorn, 1993), and the BaMS3 (n = oo) compounds are orthorhombic, Pnma (No. 62) (Clearfield, 1963;Lelieveld & IJdo, 1980). A review of these structures reveals that the lower n members of the Ruddlesden-Popper sulfides have high crystal symmetry (I4]mmm) whereas the higher n members (oe > n > 2) display lower Fmmm crystal symmetry.…”

Section: Commentmentioning

confidence: 99%