Intrinsic ferromagnetic half-metal: Non-equivalent alloying compounds CrMnI6 monolayer

Computational Discovery of High-Temperature Ferromagnetic Semiconductor Monolayer H–MnN2

“…Exploring the influence of external stimuli on the magnetic and electronic properties of materials can enrich and broaden their practical applications. As such, many studies have shown that lattice mismatch will directly occur in the structures of monolayer materials under biaxial strain, resulting in changes in their physical and chemical properties, as well as their magnetic and electronic properties. ,− So, here, we apply a biaxial strain of −5 to 5% to the H–MnN 2 monolayer to investigate the changes of its electronic and magnetic properties, and the biaxial strain is defined as ε = a − a 0 a 0 × 100 % where a and a 0 represent the lattice parameters with and without strain regulation, respectively. Positive and negative values of ε represent tensile and compressive strains, respectively.…”

“…Because thermal perturbations can easily destroy the two-dimensional magnetism in Heisenberg’s isotropic model at finite temperatures, magnetic anisotropy can remove this limitation, thus allowing the existence of an intrinsic long-range ferromagnetic sequence. So, a lot of experiments and calculations have been devoted to finding more low-dimensional materials with large MAE to make them more suitable for spintronics. − Usually, MAE is mainly derived from the contributions of magnetocrystalline anisotropy energy resulting from spin–orbit coupling (SOC-MAE) and magnetic shape anisotropy energy induced by the dipole–dipole interaction (shape-MAE) (see the Supporting Information for more details). Therefore, based on the correlative theory, we calculate that the H–MnN 2 monolayer possesses a considerable IMAE of 1005.70 μeV/atom, including a shape-MAE of 168.37 μeV/atom and a SOC-MAE of 837.33 μeV/atom.…”

“…The reason may be that the strain directly affects the structure of the monolayer and the strength of direct exchange. AFM interaction and superexchange FM interaction are closely related to the bond distance between two adjacent magnetic atoms (d Mn1–Mn2 ) and the bond angle between them and N atom (θ Mn1–N–Mn2 ). ,, That is, the larger the d Mn1–Mn2 , the weaker the direct exchange AFM interaction, and the more the θ Mn1–N–Mn2 deviates from 90°, the weaker the superexchange FM interaction . Therefore, we explore the structural changes of the whole strain, and the results have been presented in Figure S1.…”

“…41,47,48 That is, the larger the d Mn1−Mn2 , the weaker the direct exchange AFM interaction, and the more the θ Mn1−N−Mn2 deviates from 90°, the weaker the superexchange FM interaction. 41 Therefore, we explore the structural changes of the whole strain, and the results have been presented in Figure S1. Careful analysis reveals that, under compressive stress, the enhancement of the AFM interaction is stronger than that of the FM interaction, so the AFM ground state appears finally.…”

Magnetic–Electronic Coupling in the Strained Bilayer CrSBr

“…Based on these findings, researchers have successfully synthesized two-dimensional FM materials like monolayer CrI 3 and bilayer Cr 2 Ge 2 Te. , However, their Curie temperatures ( T C ) are only 45 and 28 K, respectively, which are far below room temperature. 2D FM materials with high T C are still the focus of research. − …”