First principles investigation of half-metallicity and spin gapless semiconductor in CH3NH3CrxPb1-xI3 mixed perovskites

被引：8

作者：

Huang, H. M. ^{[1
,2
]}

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

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

He, Z. D. ^{[1
,2
]}

Luo, S. J. ^{[1
,2
]}

机构：

[1] Hubei Univ Automot Technol, Sch Sci & Adv Funct Mat, Shiyan 442002, Peoples R China

[2] Hubei Univ Automot Technol, Photoelect Technol Res Inst, Shiyan 442002, Peoples R China

来源：

APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING | 2018年 / 124卷 / 04期

基金：

中国国家自然科学基金;

关键词：

FERROELECTRIC POLARIZATION; OPTICAL-PROPERTIES; ELECTRONIC-STRUCTURE; HALIDE PEROVSKITES; METAL; 1ST-PRINCIPLES; ABSORPTION; TRANSITION; FERROMAGNETISM; CH3NH3PBI3;

D O I：

10.1007/s00339-018-1727-x

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The structural, electronic and magnetic properties of organic-inorganic hybrid mixed perovskites CH3NH3CrxPb1-xI3 (x = 0.25, 0.50, 0.75, 1.00) in cubic, tetragonal and orthorhombic phases have been investigated by first-principles calculation. The results indicate that the tetragonal CH3NH3Cr0.75Pb0.25I3 is a spin gapless semiconductor with Curie temperature of 663 K estimated using mean field approximation. All other CH3NH3CrxPb1-xI3 mixed perovskites are half-metallic ferromagnets together with 100% spin polarization, and their total magnetic moment are 4.00, 8.00, 12.00 and 16.00 mu(B) per unit cell for x = 0.25, 0.50, 0.75 and 1.00, respectively. The effect of < 100 >, < 110 > and < 111 > orientation of organic cation CH3NH3+ on the electronic properties of CH3NH3Cr0.50Pb0.50I3 was investigated. The results show that the CH3NH3+ in different orientations have a slight effect on the lattice constants, the energy gap in minority-spin states, half-metallic gap, local magnetic moment, and Curie temperature.

引用

页数：12

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