First-Principles Forecast of Gapless Half-Metallic and Spin-Gapless Semiconducting Materials: Case Study of Inverse Ti2CoSi-Based Compounds
First-Principles Forecast of Gapless Half-Metallic and Spin-Gapless Semiconducting Materials: Case Study of Inverse Ti2CoSi-Based Compounds
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无带隙半金属和自旋无带隙半导体材料的第一性原理预测：反 Ti2CoSi 基化合物的案例研究
DOI：
10.3390/app10030782
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发表时间：
2020-01
期刊：
影响因子：
--
通讯作者：
Liefeng Feng
中科院分区：
文献类型：
--
作者：
Liang Zhang;Shengjie Dong;Jiangtao Du;Yi-Lin Lu;Hui Zhao;Liefeng Feng
First-principles calculations were used to investigate several inverse Ti2CoSi-based compounds. Our results indicate that Ti2CoSi could transform from a spin-gapless semiconductor to a half metal if a quarter of the Co atoms are replaced by Ti. Ti2.25Co0.75Si would keep stable half-metallic properties in a large range of lattice parameter under the effect of hydrostatic strain, and would become a gapless half metal under the effect of tetragonal distortion. Furthermore, we substituted B, Al, Ga, P, As, and Sb for Si in the Ti2.25Co0.75Si compound. Our results demonstrate that Ti2.25Co0.75Si0.5B0.5, Ti2.25Co0.75Si0.5Al0.5, and Ti2.25Co0.75Si0.5Ga0.5 are half-metallic ferromagnetic materials, and Ti2.25Co0.75Si0.5P0.5, Ti2.25Co0.75Si0.5As0.5, and Ti2.25Co0.75Si0.5Sb0.5 are spin-gapless semiconducting materials. The introduced impurity atoms may adjust the valence electron configuration, change the charge concentration, and shift the location of the Fermi level.
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DOI：
--
发表时间：
2013
期刊：
--
影响因子：
--
作者：
R. Mebsout;S. Amari;S. Méçabih;B. Abbar;B. Bouhafs
通讯作者：
R. Mebsout;S. Amari;S. Méçabih;B. Abbar;B. Bouhafs
影响因子：
1.8
作者：
Saadi Berri
通讯作者：
Saadi Berri
影响因子：
6.2
作者：
Y. J. Zhang;Z. H. Liu;Guangqi Li;Xingqiao Ma;Guihua Liu
通讯作者：
Y. J. Zhang;Z. H. Liu;Guangqi Li;Xingqiao Ma;Guihua Liu
影响因子：
2.2
作者：
S. Kurth;J. Perdew
通讯作者：
S. Kurth;J. Perdew
影响因子：
3.1
作者：
Bo Wu;Haishen Huang;Ping Li;Tingyan Zhou;Guangdong Zhou;Yu Feng;Ying Chen
通讯作者：
Bo Wu;Haishen Huang;Ping Li;Tingyan Zhou;Guangdong Zhou;Yu Feng;Ying Chen