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. 2023 Nov 16;8(47):45003–45012. doi: 10.1021/acsomega.3c06539

Table 4. MGS, Energy Difference, ΔEFM-AFM, between the FM and AFM Configurations, and Critical Temperature, Tc, of Cr2B2, Fe2B2, and Zr2B2.

  MGS
ΔEFM-AFM (meV)
Tc (K)
MBene U = 0 U ≠ 0 U = 0 U ≠ 0 U = 0 U ≠ 0
ortho-Cr2B2 FM FM –104.38 –140.93 413 545
hex-Cr2B2 FM AFM –0.29 +46.61 1 180
ortho-Fe2B2 FM AFM –108.12 +540.66 418 2091
hex-Fe2B2 AFM AFM +46.84 +581.53 181 2249
ortho-Zr2B2 NM NM        
hex-Zr2B2 NM NM