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World Scientific Publishing, International Journal of Modern Physics B, 24(27), p. 1350144

DOI: 10.1142/s0217979213501440

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First-Principles Calculation of Lead-Free Perovskite SnTiO3

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This paper is available in a repository.

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Abstract

The phonon spectra, band structure and density of states of cubic perovskite SnTiO 3 were investigated using first-principles density functional theory (DFT) computation. The potential energy curves of cations displacement and the formation energy of Sn substitution to B-site were calculated to estimate the structure stability. The results indicate that perovskite SnTiO 3 is a promising ferroelectric end member for lead-free piezoelectric materials and applications.