【摘 要】
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The electronic structures of Ti2 NbSb with Hg2CuTi structure and TiZrNbSb with LiMgPdSn structure are investigated using first-principles calculations.The resul
【机 构】
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Department of Physics, Taiyuan University of Technology, Taiyuan 030024
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The electronic structures of Ti2 NbSb with Hg2CuTi structure and TiZrNbSb with LiMgPdSn structure are investigated using first-principles calculations.The results indicate that Ti2NbSb is a fully compensated ferrimagnetic spin-gapless semiconductor with an energy gap of 0.13eV,and TiZrNbSb is a half-metallic fully compensated ferrimagnet with a half-metallic gap of 0.17eV.For Ti2NbSb,the total energy of the Hg2CuTi structure is 0.62eV/f.u.higher than that of the L21 structure,which is the ground state,and for TiZrNbSb,the total energy of the structure considered in this work is only 0.15eV/f.u.larger than that of the ground state.Thus both of them may be good candidates for spintronic applications.
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