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Open AccessArticle

Spin Gapless Semiconductor–Nonmagnetic Semiconductor Transitions in Fe-Doped Ti2CoSi: First-Principle Calculations

1
School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116, China
2
School of Physics and Electronic Science, Zunyi Normal University, Zunyi 563002, China
3
School of Marine Science and Technology, Northwestern Polytechnical University, Xi’an 710072, China
4
Department of Physics, The University of Lahore, Sargodha Campus, Sargodha 40100, Pakistan
*
Author to whom correspondence should be addressed.
Appl. Sci. 2018, 8(11), 2200; https://doi.org/10.3390/app8112200
Received: 28 October 2018 / Revised: 6 November 2018 / Accepted: 6 November 2018 / Published: 9 November 2018
(This article belongs to the Special Issue Recent Advances in Novel Materials for Future Spintronics)
Employing first-principle calculations, we investigated the influence of the impurity, Fe atom, on magnetism and electronic structures of Heusler compound Ti2CoSi, which is a spin gapless semiconductor (SGS). When the impurity, Fe atom, intervened, Ti2CoSi lost its SGS property. As TiA atoms (which locate at (0, 0, 0) site) are completely occupied by Fe, the compound converts to half-metallic ferromagnet (HMF) TiFeCoSi. During this SGS→HMF transition, the total magnetic moment linearly decreases as Fe concentration increases, following the Slate–Pauling rule well. When all Co atoms are substituted by Fe, the compound converts to nonmagnetic semiconductor Fe2TiSi. During this HMF→nonmagnetic semiconductor transition, when Fe concentration y ranges from y = 0.125 to y = 0.625, the magnetic moment of Fe atom is positive and linearly decreases, while those of impurity Fe and TiB (which locate at (0.25, 0.25, 0.25) site) are negative and linearly increase. When the impurity Fe concentration reaches up to y = 1, the magnetic moments of Ti, Fe, and Si return to zero, and the compound is a nonmagnetic semiconductor. View Full-Text
Keywords: Heusler alloy; electronic structure; magnetism; doping Heusler alloy; electronic structure; magnetism; doping
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MDPI and ACS Style

Feng, Y.; Cui, Z.; Wei, M.-s.; Wu, B.; Azam, S. Spin Gapless Semiconductor–Nonmagnetic Semiconductor Transitions in Fe-Doped Ti2CoSi: First-Principle Calculations. Appl. Sci. 2018, 8, 2200. https://doi.org/10.3390/app8112200

AMA Style

Feng Y, Cui Z, Wei M-s, Wu B, Azam S. Spin Gapless Semiconductor–Nonmagnetic Semiconductor Transitions in Fe-Doped Ti2CoSi: First-Principle Calculations. Applied Sciences. 2018; 8(11):2200. https://doi.org/10.3390/app8112200

Chicago/Turabian Style

Feng, Yu; Cui, Zhou; Wei, Ming-sheng; Wu, Bo; Azam, Sikander. 2018. "Spin Gapless Semiconductor–Nonmagnetic Semiconductor Transitions in Fe-Doped Ti2CoSi: First-Principle Calculations" Appl. Sci. 8, no. 11: 2200. https://doi.org/10.3390/app8112200

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