First-Principles Investigation on the Fully Compensated Ferrimagnetic Behavior in Ti2NbSb and TiZrNbSb**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.

Abstract

The electronic structures of Ti2NbSb 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 0.13 eV, and TiZrNbSb is a half-metallic fully compensated ferrimagnet with a half-metallic gap of 0.17 eV. For Ti2NbSb, the total energy of the Hg2CuTi structure is 0.62 eV/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 0.15 eV/f.u. larger than that of the ground state. Thus both of them may be good candidates for spintronic applications.