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Open AccessFeature PaperArticle

First-Principles Forecast of Gapless Half-Metallic and Spin-Gapless Semiconducting Materials: Case Study of Inverse Ti2CoSi-Based Compounds

1
Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Department of Physics, Faculty of Science, Tianjin University, Tianjin 300350, China
2
Faculty of Education and Sports, Guangdong Baiyun University, Guangzhou 510450, China
3
College of New Energy, Bohai University, Jinzhou 121007, China
4
Department of Physics, College of Physics and Materials Science, Tianjin Normal University, Tianjin 300387, China
*
Authors to whom correspondence should be addressed.
Appl. Sci. 2020, 10(3), 782; https://doi.org/10.3390/app10030782
Received: 23 December 2019 / Revised: 18 January 2020 / Accepted: 20 January 2020 / Published: 22 January 2020
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. View Full-Text
Keywords: first-principles calculation; Heusler compounds; gapless half metals; spin gapless semiconductor first-principles calculation; Heusler compounds; gapless half metals; spin gapless semiconductor
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MDPI and ACS Style

Zhang, L.; Dong, S.; Du, J.; Lu, Y.-L.; Zhao, H.; Feng, L. First-Principles Forecast of Gapless Half-Metallic and Spin-Gapless Semiconducting Materials: Case Study of Inverse Ti2CoSi-Based Compounds. Appl. Sci. 2020, 10, 782. https://doi.org/10.3390/app10030782

AMA Style

Zhang L, Dong S, Du J, Lu Y-L, Zhao H, Feng L. First-Principles Forecast of Gapless Half-Metallic and Spin-Gapless Semiconducting Materials: Case Study of Inverse Ti2CoSi-Based Compounds. Applied Sciences. 2020; 10(3):782. https://doi.org/10.3390/app10030782

Chicago/Turabian Style

Zhang, Liang; Dong, Shengjie; Du, Jiangtao; Lu, Yi-Lin; Zhao, Hui; Feng, Liefeng. 2020. "First-Principles Forecast of Gapless Half-Metallic and Spin-Gapless Semiconducting Materials: Case Study of Inverse Ti2CoSi-Based Compounds" Appl. Sci. 10, no. 3: 782. https://doi.org/10.3390/app10030782

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