Structural phase transitions, mechanical properties, and electronic band structures of room-temperature ferromagnetic monolayers ScMP2 (M = Mn and Cr)

Two-Dimensional Asymmetric Multiferroics: Unique Way toward Strong Magnetoelectric Coupling and Multistate Memory

“…The magnetic anisotropies of p1 and p2 are attributed to the d orbitals of In and Tl. The orbital-resolved Δ E soc can be used to identify the contribution, where positive and negative values represent out-of-plane and in-plane magnetic anisotropy, respectively . The interactions between the d orbitals of In and Tl ions contribute most to the total magnetic anisotropy (Figures S13 and S14), while those of p orbitals and other ions are negligible.…”

“…The orbital-resolved Δ E soc can be used to identify the contribution, where positive and negative values represent out-of-plane and in-plane magnetic anisotropy, respectively. 44 The interactions between the d orbitals of In and Tl ions contribute most to the total magnetic anisotropy ( Figures S13 and S14 ), while those of p orbitals and other ions are negligible. For p1, the interactions between the d xz and d yz orbitals of Tl ions and the d xy and d x 2 – y 2 orbitals of In ions contribute to the in-plane magnetic anisotropy.…”