The electronic structures of Ti_2NbSb with Hg_2CuTi structure and TiZrNbSb with LiMgPdSn structure are investigated using first-principles calculations.The results indicate that Ti_2NbSb is a fully compensated ferrima...The electronic structures of Ti_2NbSb with Hg_2CuTi structure and TiZrNbSb with LiMgPdSn structure are investigated using first-principles calculations.The results indicate that Ti_2NbSb is a fully compensated ferrimagnetic spin-gapless semiconductor with an energy gap of 0.13 e V,and TiZrNbSb is a half-metallic fully compensated ferrimagnet with a half-metallic gap of 0.17 e V.For Ti_2NbSb,the total energy of the Hg_2CuTi structure is0.62 e V/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 e V/f.u.larger than that of the ground state.Thus both of them may be good candidates for spintronic applications.展开更多
基金Supported by the National Natural Science Foundation of China under Grant No 51301119the Natural Science Foundation for Young Scientists of Shanxi Province under Grant No 2013021010-1the Scientific and Technological Innovation Programs of Higher Education Institutions of Shanxi Province under Grant No 201802023
文摘The electronic structures of Ti_2NbSb with Hg_2CuTi structure and TiZrNbSb with LiMgPdSn structure are investigated using first-principles calculations.The results indicate that Ti_2NbSb is a fully compensated ferrimagnetic spin-gapless semiconductor with an energy gap of 0.13 e V,and TiZrNbSb is a half-metallic fully compensated ferrimagnet with a half-metallic gap of 0.17 e V.For Ti_2NbSb,the total energy of the Hg_2CuTi structure is0.62 e V/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 e V/f.u.larger than that of the ground state.Thus both of them may be good candidates for spintronic applications.
