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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