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- Title
First principles investigation of half-metallicity and spin gapless semiconductor in CH<sub>3</sub>NH<sub>3</sub>Cr<sub><italic>x</italic></sub>Pb<sub>1−<italic>x</italic></sub>I<sub>3</sub> mixed perovskites.
- Authors
Huang, H. M.; Zhu, Z. W.; Zhang, C. K.; He, Z. D.; Luo, S. J.
- Abstract
The structural, electronic and magnetic properties of organic-inorganic hybrid mixed perovskites CH3NH3Cr<italic>x</italic>Pb1−<italic>x</italic>I3 (<italic>x</italic> = 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 CH3NH3Cr<italic>x</italic>Pb1−<italic>x</italic>I3 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 µB per unit cell for <italic>x</italic> = 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.
- Subjects
PEROVSKITE; FERROMAGNETIC materials
- Publication
Applied Physics A: Materials Science & Processing, 2018, Vol 124, Issue 4, p1
- ISSN
0947-8396
- Publication type
Article
- DOI
10.1007/s00339-018-1727-x