In view of important role of inducing and manipulating the magnetism in two-dimensional materials for the development of low-dimensional spintronic devices, the influences of strain on electronic structure and magnetic properties of commonly observed vacancies doped monolayer MoS2 are investigated using first-principles calculations. It is shown that unstrained VS, VS2, and VMoS3 doped monolayer MoS2 systems are nonmagnetic, while the ground state of unstrained VMoS6 doped system is magnetic and the magnetic moment is contributed mainly by six Mo atoms around VMoS6. In particular, tensile strain can induce magnetic moments in VS, VS2, and VMoS3 doped monolayer MoS2 due to the breaking of Mo–Mo metallic bonds around the vacancies, while the magnetization induced by VMoS6 can be effectively manipulated by equibiaxial strain due to the change of Mo–Mo metallic bonds around VMoS6 under strains.
In a real magnet, the relation between isothermal remanence Jr(H) and dc demagnetization remanence Jd(H) is expressed as δm(H)=[Jd(H)−Jr(∞)+2Jr(H)]/J(∞). It is believed that nonzero δm is due to the interactions between particles in the magnet. Using Pr2Fe14B as a sample, the relation is examined by the micromagnetic finite element method. The positive value of δm is primarily caused by intergrain exchange coupling. The decrease of intergrain exchange coupling results in the drop of the maximum value of δm. However, the variation of anisotropy in grain boundaries produces no change in the maximum value of δm. A Henkel plot is suggested to be effective for checking intergrain exchange coupling in magnets.
In order to induce magnetism in two-dimensional semiconductors for their applications in spintronic devices and novel chemical and electronic properties of semiconducting phosphorene, the geometrical structure, electronic and magnetic properties of doped phosphorene monolayers with a series of nonmetal atoms, including H, F, Cl, Br, I, B, C, Si, N, As, O, S and Se, were systematically investigated using first-principles calculations. The results show that although the substitutional doping of H, F, Cl, Br, I, B, N, O, S or Se results in large structural deformation at the doping sites of phosphorene monolayers, all neutral nonmetal atom doped systems are stable. The calculated formation energies reveal that the substitutional doping of numerous nonmetal atoms in phosphorene monolayer are possible under appropriate experimental conditions, and the charged dopants C(-), Si(-), S(+) and Se(+) are stable. Moreover, the substitutional doping of H, F, Cl, Br, I, B, N, As, C(-), Si(-), S(+) or Se(+) cannot induce magnetism in phosphorene monolayer due to the saturation or pairing of valence electrons of dopant and its neighboring P atoms, whereas ground states of neutral C, Si, O, S or Se doped systems are magnetic due to the appearance of an unpaired valence electron of C and Si or the formation of a nonbonding 3p electron of a neighboring P atom around O, S and Se. Furthermore, the magnetic coupling between the moments induced by two Si, O, S or Se are long-range anti-ferromagnetic and the coupling can be attributed to the hybridization interaction involving polarized electrons, whereas the coupling between the moments induced by two C is weak.
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