The maximum predicted content of cation vacancies in inorganic and organic-inorganic perovskites: the role of the tolerance factor

被引：24

作者：

Ji, D. H. ^{[1
,2
]}

Wang, S. L. ^{[3
]}

Ge, X. Z. ^{[4
]}

Zhang, Q. Q. ^{[5
]}

Zhang, C. M. ^{[1
,2
]}

Zeng, Z. W. ^{[1
,2
]}

Bai, Y. ^{[1
,2
]}

机构：

[1] Liupanshui Normal Univ, Dept Phys & Elect Sci, Liupanshui 553004, Guizhou, Peoples R China

[2] Key Lab Optoelect Informat Technol Liupanshui Cit, Liupanshui 553004, Guizhou, Peoples R China

[3] Hebei Univ Engn, Sch Sci, Handan 056038, Hebei, Peoples R China

[4] Ceram Sci Inst, China Bldg Mat Acad, Beijing 100024, Peoples R China

[5] Cangzhou Normal Univ, Coll Phys & Commun Engn, Cangzhou City 061001, Hebei, Peoples R China

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2017年 / 19卷 / 26期

基金：

中国国家自然科学基金;

关键词：

DOUBLE-EXCHANGE; MN-SITE; MAGNETORESISTANCE; FERROMAGNETISM; TEMPERATURE; MANGANITES; PHASE;

D O I：

10.1039/c7cp01792h

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The maximum content of cation vacancies in perovskites determines the maximum adjustment to the physical properties. By using the classical criterion of the tolerance factor, we put forward a new method to obtain the maximum content of cation vacancies in perovskites. The effective ionic radius was calculated using the weighted average method, and the limit of tolerance factors was used to determine the maximum value of the cation vacancies. The calculated results of the La1-xMnO3 and La0.75Sr0.25Mn1-yO3 materials coincide with experimental results. For application, [(A(1))(1-x)(A(2)) (x)] (1-z1) (B1B2) X-3 or [(A(1))(1-x)(A(2)) x](B1B2) (1-z2) X-3 (X = O, F, Cl, Br, I) inorganic and hybrid organic-inorganic perovskite materials with vacancies at the A or B sites were predicted successfully, which provides a new method to improve the physical properties of perovskite materials.

引用

页码：17121 / 17127

页数：7

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