| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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First-Principles Investigation on the Fully Compensated Ferrimagnetic Behavior in Ti$_{2}$NbSb and TiZrNbSb |
| Lin Feng**, Xue-Ying Zhang |
Department of Physics, Taiyuan University of Technology, Taiyuan 030024
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| Cite this article: |
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Lin Feng, Xue-Ying Zhang 2019 Chin. Phys. Lett. 36 067101 |
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Abstract The electronic structures of Ti$_{2}$NbSb with Hg$_{2}$CuTi structure and TiZrNbSb with LiMgPdSn structure are investigated using first-principles calculations. The results indicate that Ti$_{2}$NbSb is a fully compensated ferrimagnetic spin-gapless semiconductor with an energy gap of 0.13 eV, and TiZrNbSb is a half-metallic fully compensated ferrimagnet with a half-metallic gap of 0.17 eV. For Ti$_{2}$NbSb, the total energy of the Hg$_{2}$CuTi structure is 0.62 eV/f.u. higher than that of the L2$_{1}$ structure, which is the ground state, and for TiZrNbSb, the total energy of the structure considered in this work is only 0.15 eV/f.u. larger than that of the ground state. Thus both of them may be good candidates for spintronic applications.
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Received: 15 January 2019
Published: 18 May 2019
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| PACS: |
71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.20.Be
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(Transition metals and alloys)
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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| Fund: Supported by the National Natural Science Foundation of China under Grant No 51301119, the Natural Science Foundation for Young Scientists of Shanxi Province under Grant No 2013021010-1, and the Scientific and Technological Innovation Programs of Higher Education Institutions of Shanxi Province under Grant No 201802023. |
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