FIRST-PRINCIPLES CALCULATION OF LEAD-FREE PEROVSKITE SnTiO3-Reference-Cited by-同舟云学术

FIRST-PRINCIPLES CALCULATION OF LEAD-FREE PEROVSKITE SnTiO3

Published:2013-09-11 Issue:24 Volume:27 Page:1350144
ISSN:0217-9792
Container-title:International Journal of Modern Physics B
language:en
Short-container-title:Int. J. Mod. Phys. B

Author:

YE HONGJUN¹²,ZHANG RUIZHI³,WANG DAWEI¹,CUI YU¹,WEI JIE¹,WANG CHUNLEI⁴,XU ZHUO¹,QU SHAOBO²,WEI XIAOYONG¹

Affiliation:

1. Electronic Materials Research Laboratory, Key Laboratory of the Ministry of Education & International Center for Dielectric Research, Xi'an Jiaotong University, Xi'an, 710049, P. R. China

2. College of Science, Air Force Engineering University, Xian, 710051, P. R. China

3. Department of Physics, Northwest University, Xi'an, 710069, P. R. China

4. School of Physics, Shandong University, Jinan, 250100, P. R. China

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.

Publisher

World Scientific Pub Co Pte Lt

Subject

Condensed Matter Physics,Statistical and Nonlinear Physics

Link

https://www.worldscientific.com/doi/pdf/10.1142/S0217979213501440

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