First principles investigations on the electronic properties of Cr doped α-Ca(BH4)2

•Two doped cases are considered for Cr doped α-Ca(BH4)2.•The optimal doped position is decided by calculating the formation energy.•Cr doped α-Ca(BH4)2 has a half-metallic property.•The half metallic gap of Cr doped α-Ca(BH4)2 is very large. First principles calculations based on the density functio...

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Bibliographic Details
Published in:Chinese journal of physics (Taipei) 2017-06, Vol.55 (3), p.870-875
Main Authors: Huang, H.M., Luo, S.J., Xiong, Y.C.
Format: Article
Language:English
Subjects:
Doped
Electronic structure
First principle
Half-metallic
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Summary:•Two doped cases are considered for Cr doped α-Ca(BH4)2.•The optimal doped position is decided by calculating the formation energy.•Cr doped α-Ca(BH4)2 has a half-metallic property.•The half metallic gap of Cr doped α-Ca(BH4)2 is very large. First principles calculations based on the density functional theory were performed to investigate the electronic structures of Cr doped α-Ca(BH4)2 at the Ca and B sites, respectively. The results show that the two doped compounds are half-metallic ferromagnets, and the total magnetic moment has an integral value. The calculated half metallic gaps are 0.98eV for the Ca doped site and 0.63eV for the B doped site. These two half metallic gaps are larger than many other half-metallic materials, making these doped compounds interesting candidates for use in spintronic devices. [Display omitted]
ISSN:0577-9073
DOI:10.1016/j.cjph.2017.02.014