The effects of vacancies and strain on the magnetism of tellurene

Abstract

The effects of vacancy defects and biaxial strain on the magnetism of α-Te are investigated using first-principles calculations. The calculated results show that the vacancy defects induce significant magnetism in α-Te: VTe1m and VTe7 defects generate magnetic moments of 3 μB and 2 μB, respectively. The density of states analysis reveals that vacancy defects introduce impurity subbands. While biaxial strain is taken into account, VTe1m exhibits a maximum magnetic moment of 3.8 μB at 4% strain and VTe7 also exhibits a maximum magnetic moment of 3.2 μB at −2% strain. Interestingly, magnetism is quenched at critical strain values (4% compression and 1% tension for VTe1m; −3% and 0% for VTe7). This study provides a theoretical foundation for designing α-Te-based spintronic devices (such as multistate magnetic memory, strain-gradient spin logic devices, and high-sensitivity magnetoelectric sensors) by regulating magnetism through vacancy defects and strain engine.