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
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.
收稿日期: 2019-01-15
出版日期: 2019-05-18
:
71.15.Mb
(Density functional theory, local density approximation, gradient and other corrections)
71.20.Be
(Transition metals and alloys)
71.20.-b
(Electron density of states and band structure of crystalline solids)
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2019, Vol. 36 
