First Principles Calculation of Tetragonal (P4 mm) Pb-free Ferroelectric Oxide of SnTiO<sub>3</sub>

Taib, Mohamad Fariz Mohamad; Yaakob, Muhamad Kamil; Badrudin, F. W.; Kudin, Tunku Ishak Tunku; Hassan, Oskar Hasdinor; Yahya, Muhd Zu Azhan

doi:10.1080/00150193.2013.849178

Cited by 20 publications

(9 citation statements)

References 15 publications

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“…19−24 Despite all such efforts, the synthesis of this "simple" bulk SnTiO 3 has remained unsuccessful until today. Notably, while Taib et al predicted the perovskite 22 to be the most stable modification, Hautier et al predicted the ilmenitetype SnTiO 3 to be more stable. 25 Sn 2 TiO 4 is the only known tin titanate, 26−28 which has recently been proposed as a photocatalytic material for hydrogen evolution, while other titanates containing Sn 2+ were either doped TiO 2 , 29 doped layered potassium titanates, 30 or doped SrTiO 3 .…”

Section: ■ Introductionmentioning

confidence: 99%

“…Therefore, the scientific community has actively been searching for suitable nontoxic alternatives. The most promising candidates have been BaTiO 3 , (Na,Bi)TiO 3 and (Na,K)NbO 3 , neither of which has come close to the piezoelectric coefficient d 33 of PZT. − SnTiO 3 , however, has been predicted to have a polarization of up to 1.1 C m –2 in the tetragonal perovskite modification. , Sparked by this forecast, a plethora of theoretical papers has discussed the physical properties of the hypothetical SnTiO 3 perovskite. − Despite all such efforts, the synthesis of this “simple” bulk SnTiO 3 has remained unsuccessful until today. Notably, while Taib et al predicted the perovskite to be the most stable modification, Hautier et al predicted the ilmenite-type SnTiO 3 to be more stable …”

Section: Introductionmentioning

confidence: 99%

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Structure-Directing Lone Pairs: Synthesis and Structural Characterization of SnTiO₃

et al. 2018

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SnTiO 3 was successfully synthesized for the first time in bulk form by soft chemistry. STEM and Rietveld refinement show that SnTiO 3 adopts a structure similar to the archetypical ilmenite-type structure, forming a honeycomb lattice of edge-sharing TiO 6 -octahedra, which are decorated with Sn 2+ . Given the formation of a van der Waals gap between the individual layers and hence close energetic minima of different stacking types, SnTiO 3 forms multiple stacking orders and twinning domains that we describe by systematic DIFFaX-simulations. The structure is governed by the tin lone pairs, which influence the stacking of the layers as well as local distortions observed by EELS and NMR, potentially leading to a wide range of applications.

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Section: ■ Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Structure-Directing Lone Pairs: Synthesis and Structural Characterization of SnTiO₃

et al. 2018

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“…However, modification efforts to reduce the consumption of toxic Pb 2+ , such as by substitution or doping techniques, remain necessary. SnTiO 3 is one of the promising Pb-free ferroelectric materials, which is theoretically having a high dielectric constant and ferroelectric polarization [9]. Recently, Sn 2+ is widely used to design a novel piezoelectric of free Pb-based material using the first principle study.…”

Section: Introductionmentioning

confidence: 99%

Structural, Electronic, Lattice Dynamic, and Elastic Properties of SnTiO₃ and PbTiO₃ Using Density Functional Theory

Kuma

Woldemariam

2019

Advances in Condensed Matter Physics

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The structural, electronic, and elastic properties of tetragonal phase of SnTiO3 and PbTiO3 are investigated using first principle calculations. The unknown exchange-correlation functional is approximated with generalized gradient approximation (GGA) as implemented in pseudopotential plane wave approach. The convergence test of total energy with respect to energy cutoff and k-point sampling is preformed to ensure the accuracy of the calculations. The structural properties such as equilibrium lattice constant, equilibrium unit cell volume, bulk modulus, and its derivative are in reasonable agreement with the previous experimental and theoretical works. From elastic constants, mechanical parameters such as anisotropy factor A, shear modulus G, bulk modulus B, Young’s modulus E, and Poison’s ratio n are determined by using Voigt–Reuss–Hill average approximation. In addition, Debye temperature and longitudinal and transversal sound velocities are predicted from elastic constants. The electronic band structure and density of states of both compounds are obtained and compared with the available experimental as well as theoretical data. Born effective charge (BEC), phonon dispersion curve, and density of states are computed from functional perturbation theory (DFPT). Lastly, the spontaneous polarization is determined from the modern theory of polarization, and they are in agreement with the previous findings.

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“…Using a tetragonal perovskite structural model, we have simulated an XRD pattern, figure 3, of this phase to determine the 2θ positions of the Bragg peaks as they would appear with Cu Kα 1 radiation. The perovskite structural model used was modified from a PbTiO 3 structure from the ICSD (collection code 61168, [36]) with space group P4mm as this symmetry has previously been used in computational/theoretical studies of perovskite SnTiO 3 [2,37]. Pb 2+ was replaced by Sn 2+ at the A-site and the lattice parameters were altered to those reported from the PLD film [16]-no other changes were made e.g.…”

Section: Sntio 3 Pld Filmsmentioning

confidence: 99%

Tin titanate—the hunt for a new ferroelectric perovskite

et al. 2019

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We review all the published literature and show that there is no experimental evidence for homogeneous tin titanate SnTiO3 in bulk or thin-film form. Instead a combination of unrelated artefacts are easily misinterpreted. The X-ray Bragg data are contaminated by double scattering from the Si substrate, giving a strong line at the 2-theta angle exactly where perovskite SnTiO3 should appear. The strong dielectric divergence near 560K is irreversible and arises from oxygen site detrapping, accompanied by Warburg/Randles interfacial anomalies. The small (4 uC/cm 2 ) apparent ferroelectric hysteresis remains in samples shown in pure (Sn,Ti)O2 rutile/cassiterite, in which ferroelectricity is forbidden. Only very recentGerman work reveals real bulk SnTiO3, but this is completely inhomogeneous, consisting of an elaborate array of stacking faults, not suitable for ferroelectric devices. Unpublished TEM data reveal an inhomogeneous SnO layered structured thin films, related to shell-core structures. The harsh conclusion is that there is a combination of unrelated artefacts masquerading as ferroelectricity in powders and ALD films; and only a trace of a second phase in Cambridge PLD data suggests any perovskite content at all. The fact that X-ray, dielectric, and hysteresis data all lead to the wrong conclusion is instructive and reminds us of earlier work on copper calcium titanate (a well-known boundary-layer capacitor).

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First Principles Calculation of Tetragonal (P4 mm) Pb-free Ferroelectric Oxide of SnTiO₃

Cited by 20 publications

References 15 publications

Structure-Directing Lone Pairs: Synthesis and Structural Characterization of SnTiO₃

Structure-Directing Lone Pairs: Synthesis and Structural Characterization of SnTiO₃

Structural, Electronic, Lattice Dynamic, and Elastic Properties of SnTiO₃ and PbTiO₃ Using Density Functional Theory

Tin titanate—the hunt for a new ferroelectric perovskite

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First Principles Calculation of Tetragonal (P4 mm) Pb-free Ferroelectric Oxide of SnTiO3

Cited by 20 publications

References 15 publications

Structure-Directing Lone Pairs: Synthesis and Structural Characterization of SnTiO3

Structure-Directing Lone Pairs: Synthesis and Structural Characterization of SnTiO3

Structural, Electronic, Lattice Dynamic, and Elastic Properties of SnTiO3 and PbTiO3 Using Density Functional Theory

Tin titanate—the hunt for a new ferroelectric perovskite

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First Principles Calculation of Tetragonal (P4 mm) Pb-free Ferroelectric Oxide of SnTiO₃

Structure-Directing Lone Pairs: Synthesis and Structural Characterization of SnTiO₃

Structure-Directing Lone Pairs: Synthesis and Structural Characterization of SnTiO₃

Structural, Electronic, Lattice Dynamic, and Elastic Properties of SnTiO₃ and PbTiO₃ Using Density Functional Theory