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the 2-d borophene. For the BNRs, the integration parameter was also set to good except for the k-space sampling was kept fixed at 31 for consistency, resulting in total 16 k-points in the irreducible wedge. In order to take the scalar relativistic effects into account, Zero Order Regular Approximation (ZORA) [48] was included in all calculations. Results and Discussions Geometric and electronic structure of borophene. The geometric structures of BNRs are displayed in Fig. 1 (a)-(c). The unit cell used in the calculations is denoted by the black dashed rectangular (Fig. 1 (a)). The optimized lattice parameters of borophene are a = 1.615 Å and b =2.871 Å with space group Pmmn (tetragonal), in comparison, the space group of graphene is P6/mmm (hexagonal). The calculated thickness is ~ 0.9 Å (Fig. 2 (b) and (c)). These results agree well with the literature data. [40, 41] It should be noted that (i) unlike graphene that is only one-atom thick, borophene adopts a quasi-planar corrugated structure; and (ii) unlike graphite and graphene, bulk boron can’t be attained by simple stacking borophene. The calculated electron band structure indicates that borophene is a metallic along Γ-X direction but has a band gap along Γ-Y direction (Fig. 2 (d)). Again, the details of electron band structure are in good agreement with literature data. [41, 42]PDF Image | Magnetic Properties of Borophene Nanoribbons
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