Establishment of Structural and Elastic Properties of Titanate Compounds Based on Pb, Sn and Ge by First-Principles Calculation

Hussin, Nur Hafiz; Taib, Mohamad Fariz Mohamad; Johari, Noor `Aisyah; Badrudin, F. W.; Hassan, Oskar Hasdinor; Yahya, Muhd Zu Azhan

doi:10.4028/www.scientific.net/amm.510.57

Cited by 5 publications

(3 citation statements)

References 18 publications

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“…To the best of our knowledge, there is no experimental value available to compare it. However, the calculated band gap value is in good agreement with the previous theoretical findings [35]. The total and partial densities of states (DOS) for the ferroelectric phase of GeTiO 3 are shown in Fig.…”

Section: Electronic Band Structures and Density Of States (Dos)supporting

confidence: 89%

A First-Principles Study of Structure, Elastic and Electronic Properties of GeTiO3 as Environmentally Innocuous Ferroelectric Perovskites

Shiferaw

Menberu

2021

Ukr. J. Phys.

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The structural parameters, elastic properties, spontaneous polarization, electronic band structure, and density of states (DOS) of GeTiO3 in tetragonal phase have been studied computationally using pseudopotential plane-wave (PP-PW) method based on the density functional theory (DFT). The generalized gradient approximation (GGA) was used to estimate the exchange-correlation energies. The equilibrium lattice parameter, unit cell volume, bulk modulus and its derivative are obtained and compared with the available theoretical data. The elastic characteristics such as elastic constants, Poisson’s ratio, elastic modulus, and anisotropy factor are obtained in the pressure range 0–50 GPa. Our computed results of elastic constant satisfy Born’s stability criterion. In view of Pugh’s prediction standard, the material is taken as ductile. Once the elastic constant is calculated, the Debye temperature of GeTiO3 compound is also evaluated from the average sound velocity. The density of states, band structures, and charge-density distribution are discussed and compared with previous computational results. The calculation within Berry’s phase approach indicate a high spontaneous polarization of tetragonal GeTiO3 (1.125 C/m2). Thus, the substance is identifi ed as a promising environmentally friendly ferroelectric material.

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Section: Electronic Band Structures and Density Of States (Dos)supporting

confidence: 89%

A First-Principles Study of Structure, Elastic and Electronic Properties of GeTiO3 as Environmentally Innocuous Ferroelectric Perovskites

Shiferaw

Menberu

2021

Ukr. J. Phys.

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“…The properties of pure and Nd-doped TiO 2 were calculated using exchange-correlation of the generalized gradient approximation in the Perdew-Burke-Ernzerhof for solid (GGA-PBEsol) [22]. The method of calculation using GGA functional can improve the result from local density approximation (LDA) by considering the gradient of the electron density [23][24][25]. The energy cutoff of 380 eV was applied for pure anatase TiO 2 and the k-point sampling of 7x7x3 were set in Monkhorst-Pack grid which is within the convergence value.…”

Section: Methodsmentioning

confidence: 99%

Structural, Electronic and Optical Properties of Nd-Doped Anatase TiO<sub>2</sub> for Dye-Sensitized Solar Cells from Density Functional Theory

Samat

Hussin

Taib

et al. 2016

MSF

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The structural, electronic and optical properties of pure and neodymium (Nd) doped anatase titanium dioxide (TiO2)are investigated via first-principles calculations within density functional theory (DFT) approach. The band gap reduces to ~0.398 eV when Ti4+ is substituted with Nd3+ in TiO2 crystal structure. The presence of Nd 4f states in the conduction band of TiO2 clarifies the reducing of the band gap. The dielectric constant and refractive index of Nd-doped TiO2 increase compare to pure TiO2. Nd-doped TiO2 able to enhance light absorption to longer wavelength spectrum. The first-principles results obtained satisfy the criteria for Nd-doped TiO2 to become feasible photoanode material in dye-sensitized solar cell (DSSC) device.

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“…Interest in perovskite SnTiO 3 was renewed due to recent theoretical/computational studies [2][3][4][5][6][7][8][9][10][11][12][13], many of which predicted that this material would be a stable, lead-free, roomtemperature ferroelectric with high switched polarisation (ca. 100 µC cm −2 ) [5,8,12], capable of replacing PZT for many device applications.…”

mentioning

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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Establishment of Structural and Elastic Properties of Titanate Compounds Based on Pb, Sn and Ge by First-Principles Calculation

Cited by 5 publications

References 18 publications

A First-Principles Study of Structure, Elastic and Electronic Properties of GeTiO3 as Environmentally Innocuous Ferroelectric Perovskites

A First-Principles Study of Structure, Elastic and Electronic Properties of GeTiO3 as Environmentally Innocuous Ferroelectric Perovskites

Structural, Electronic and Optical Properties of Nd-Doped Anatase TiO<sub>2</sub> for Dye-Sensitized Solar Cells from Density Functional Theory

Tin titanate—the hunt for a new ferroelectric perovskite

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