Jingjing Zhang, Jin Yang, Liangzhong Lin, JiaJi Zhu. An antiferromagnetic two-dimensional material: Chromium diiodides monolayer[J]. Journal of Semiconductors, 2020, 41(12): 122502
- Journal of Semiconductors
- Vol. 41, Issue 12, 122502 (2020)
Fig. 1. (Color online) (a) Crystal structure of bulk CrI2, and spin-polarized band structure and spin spatial distribution of (b) ferromagnetic and (c) antiferromagnetic orderings.
Fig. 2. (Color online) (a) 1T and (b) 2H phases of CrI2 monolayers. The chromium and iodine atoms are illustrated with blue and purple spheres, respectively.
Fig. 3. (Color online) The spin-resolved band structures, total spin density of states (DOS) and spin spatial distributions of (a) 1T-FM, (b) 1T-AFM, (c) 2H-FM, and (d) 2H-AFM.
Fig. 4. (Color online) Configurations of the model (a) AA-FM, (b) AA-AFM-a, (c) AA-AFM-f, (d) AB-FM, (e) AB-AFM-a, and (f) AB-AFM-f. The up and down arrows indicate the signs of initial magnetic moments in constrained DFT calculations.
Fig. 5. (Color online) (The spin-resolved band structures, total spin density of states (DOS) and spin spatial distributions of model (a) AA-FM, (b) AA-AFM-a, (c) AA-AFM-f, (d) AB-FM, (e) AB-AFM-a, and (f) AB-AFM-f.
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Table 1. The total energies of 1T and 2H phases.
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Table 2. The DFT+U total energies and energy difference for the 1T phase AFM and FM state.
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Table 3. AA and AB total energies.
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