Condensed Matter Physics, 2021, vol. 24, No. 1, 13702
DOI:10.5488/CMP.24.13702
arXiv:2103.15533
Title:
First principle study of structural, elastic, electronic and optical properties of
Pb0.5Sn0.5TiO3 and Pb0.5Sn0.5Ti0.5(Zr0.5)O3
Author(s):
 
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S.G. Kuma
(Department of Physics, Wollega University, P.O.Box 395, Nekemte, Ethiopia),
 
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M.M. Woldemariam
(Department of Physics, Jimma University, P.O.Box 378, Jimma, Ethiopia)
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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).
Key words:
DFT, PSTO and PSTZO, electronic, elastic and optical properties
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