Theoretical study of PbZrTiO<sub>3</sub>and PbSnZrTiO<sub>3</sub>using a total-energy planewave-pseudopotential method

Hussin, Nur Hafiz; Taib, Mohamad Fariz Mohamad; Hassan, Oskar Hasdinor; Yahya, Muhd Zu Azhan

doi:10.1088/2053-1591/aa6c42

Cited by 3 publications

(3 citation statements)

References 21 publications

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“…From the calculations, the electronic band gap shows that the PSTO and PSTZO give the indirect band gap value of 1.51 eV, and 1.63 eV, respectively. The results obtained are in better agreement with the previous theoretical results [25]. The computed electronic band structure of the compounds is shown in figure 6 (a and b).…”

Section: Electronic Propertiessupporting

confidence: 91%

“…To calculate the theoretical lattice constant, the cutoff energy and k-point sampling obtained from total energy convergence test are employed. In our computations, the lattice constant was varied 2, the optimized equilibrium lattice constant of PSTO is 𝑎 = 3.978 Å and 𝑐 = 8.353 Å and also the optimized equilibrium lattice constant of PSTZO is 𝑎 = 4.025 Å and 𝑐 = 8.610 Å, which are in better agreement with the previous theoretical facts [24][25][26]. The computed lattice constants and its atomic positions are significant factors of the material stability.…”

Section: Structure Propertiessupporting

confidence: 82%

“…To calculate the theoretical lattice constant, the cutoff energy and k-point sampling obtained from total energy convergence test are employed. In our computations, the lattice constant was varied a) b) [24][25][26]. The computed lattice constants and its atomic positions are significant factors of the material stability.…”

Section: Structure Propertiesmentioning

confidence: 99%

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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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Section: Electronic Propertiessupporting

confidence: 91%

Section: Structure Propertiessupporting

confidence: 82%