FIRST-PRINCIPLES CALCULATION OF LEAD-FREE PEROVSKITE SnTiO3

被引：12
|
作者：
Ye, Hongjun [1 ,2 ]
Zhang, Ruizhi [3 ]
Wang, Dawei [1 ,2 ]
Cui, Yu [1 ,2 ]
Wei, Jie [1 ,2 ]
Wang, Chunlei [4 ]
Xu, Zhuo [1 ,2 ]
Qu, Shaobo [5 ]
Wei, Xiaoyong [1 ,2 ]
机构：
[1] Xi An Jiao Tong Univ, Minist Educ, Key Lab, Elect Mat Res Lab, Xian 710049, Peoples R China
[2] Xi An Jiao Tong Univ, Int Ctr Dielect Res, Xian 710049, Peoples R China
[3] NW Univ Xian, Dept Phys, Xian 710069, Peoples R China
[4] Shandong Univ, Sch Phys, Jinan 250100, Peoples R China
[5] Air Force Engn Univ, Coll Sci, Xian 710051, Peoples R China
来源：
INTERNATIONAL JOURNAL OF MODERN PHYSICS B | 2013年 / 27卷 / 24期
关键词：
DFT; lead-free ferroelectrics; LDA; phonons; dielectric properties; AB-INITIO CALCULATION; LATTICE-DYNAMICS; LONE-PAIR; ORIGIN; FERROELECTRICITY; DISTORTION; BATIO3;
D O I：
10.1142/S0217979213501440
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
The phonon spectra, band structure and density of states of cubic perovskite SnTiO3 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 SnTiO3 is a promising ferroelectric end member for lead-free piezoelectric materials and applications.
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页数：8
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