First-Principles Comparative Study of the Electronic and Optical Properties of Tetragonal (P4mm) ATiO<sub>3</sub> (A = Pb,Sn,Ge)

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

doi:10.1080/10584587.2014.905105

Cited by 22 publications

(9 citation statements)

References 19 publications

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“…e lattice constant versus total minimum energy for both compounds is demonstrated in Figure 2. From this figure, one can see that the optimized equilibrium lattice constant of SnTiO 3 in tetragonal phase is a � 3.89Å and c � 4.130Å, which is in good agreement with other theoretical results [10]. Similarly, the calculated equilibrium lattice constant of PbTiO 3 is a � 3.941Å and c � 4.177Å, which is larger than the experimental value mentioned in [15,16].…”

Section: Structural Optimization and Bulk Modulussupporting

confidence: 87%

“…Recently, Sn 2+ is widely used to design a novel piezoelectric of free Pb-based material using the first principle study. However, most of the theoretical reports with regard to the SnTiO 3 materials are merely focused on their physical properties and high polarization effect in the ferroelectric phase [10]. According to our knowledge, the elastic properties, Poison's ratio, anisotropic index, Debye temperature, born effective charge, phonon dispersion, and spontaneous polarization of tetragonal phase of SnTiO 3 which is, expected to replace PbTiO 3 is, not well studied and needs more investigation.…”

Section: Introductionmentioning

confidence: 94%

“…� 3.941 and c � 4.177Å (our calculation) a � 3.895 and c � 4.130Å (our calculation) a � 3.904 and c � 4.152Å (expt. )[15,16] a � 3.81 and c � 4.6863Å (theory)[10]…”

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confidence: 99%

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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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Section: Structural Optimization and Bulk Modulussupporting

confidence: 87%

Section: Introductionmentioning

confidence: 94%

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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 equilibrium lattice parameters were found to be = = 3.771Å, = 4.155Å and summarized in Table 1. The results obtained from the calculation are comparable with the available theoretical finding [21]. Moreover, the bulk modulus is another fundamental physical property in the solids, and it can be used as a measure of the average bond strengths of atoms of crystals.…”

Section: Structural Propertiessupporting

confidence: 79%

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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“…An increased environmental awareness over the past 20 years has resulted in several governmental regulations world-wide that are putting increasingly stringent requirements on the use of materials in electronic devices [12,13]. Consequently, this has opened the searches on identifying new and more environmentally friendly ferroelectric materials and other alternative compounds as well as on seeking novel Pb-free ferroelectric materials with cation displacements of comparable (or greater) magnitude for their application in the future sustainable electroactive materials [14][15][16]. The total replacement of Pb-based materials in technological devices remains almost improbable because of the unsatisfactory performance of other materials.…”

Section: Introductionmentioning

confidence: 99%

First principle study of structural, elastic, electronic and optical properties of Pb0.5Sn0.5TiO3 and Pb0.5Sn0.5Ti0.5(Zr0.5)O3

Kuma¹,

Woldemariam²

2021

Condens. Matter Phys.

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The structural, electronic, elastic and optical properties of tetragonal (P4mm) phase of Pb0.5Sn0.5TiO3 (PSTO) and Pb0.5Sn0.5Ti0.5(Zr0.5)O3 (PSTZO) are examined by first-principles calculations based on the density functional theory (DFT) using the pseudo-potential plane wave (PP-PW) scheme in the frame of generalized gradient approximation (GGA). We have calculated the ground state properties such as equlibrium lattice constants, volume, bulk modulus and its pressure derivative. From elastic constants, mechanical parameters such as anisotropy factor, elastic modulus and Poisson's ratio are obtained from the Voigt-Reuss-Hill average approximation. Rather than their averages, the directional dependence of elastic modulus, and Poisson's ratio are modelled and visualized in the light of the elastic properties of both systems. In addition, some novel results, such as Debye temperatures, and sound velocities are obtained. Moreover, we have presented the results of the electronic band structure, densities of states and charge densities. These results were in favourable agreement with the existing theoretical data. The optical dielectric function and energy loss spectrum of both systems are also computed. Born effective charge (BEC) of each atoms for both systems is computed from functional perturbation theory (DFPT). Finally, the spontaneous polarization is also determined from modern theory of polarization to be 0.8662 C/m2 (PSTO) and 1.0824 C/m2 (PSTZO).

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First-Principles Comparative Study of the Electronic and Optical Properties of Tetragonal (P4mm) ATiO₃ (A = Pb,Sn,Ge)

Cited by 22 publications

References 19 publications

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

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

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

First principle study of structural, elastic, electronic and optical properties of Pb0.5Sn0.5TiO3 and Pb0.5Sn0.5Ti0.5(Zr0.5)O3

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First-Principles Comparative Study of the Electronic and Optical Properties of Tetragonal (P4mm) ATiO3 (A = Pb,Sn,Ge)

Cited by 22 publications

References 19 publications

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

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

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

First principle study of structural, elastic, electronic and optical properties of Pb0.5Sn0.5TiO3 and Pb0.5Sn0.5Ti0.5(Zr0.5)O3

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First-Principles Comparative Study of the Electronic and Optical Properties of Tetragonal (P4mm) ATiO₃ (A = Pb,Sn,Ge)

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

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