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to help elucidate the impact of edge states. This paper is organized as follows. Firstly, we introduce and validate the calculation methods applied in this work. Optimized geometric structures (crystal structure) of pristine BNR are obtained. Secondly, geometric, electronic and magnetic properties of pristine BNRs with different orientations and ribbon widths are discussed. We compare the case of BNRs with GNRs on several occasions. Finally, we study the impact of edge states on the geometric, magnetic and electronic properties of BNRs by implementing hydrogenation. Computational Methods All calculations were carried out using density-functional theory (DFT) calculations with the Perdew-Burke-Ernzerhof (PBE) [43] exchange correlation functional within the generalized gradient approximation (GGA) as implemented in the ADF/BAND package. [44, 45] Spin- polarized calculations were employed for geometric optimization and physical properties calculations. Slater-type local basis functions of triple- ΞΆ quality with one polarization function (TZP) were used as basis set and a small frozen core approach was adapted. The Wiesenekker-Baerends scheme [46] was used to sample k-point mesh over the Brillouin zone. The Becke fuzzy cells integration scheme [47] was employed, where the integration parameter set to good, resulting in 59 irreducible k-points forPDF Image | Magnetic Properties of Borophene Nanoribbons
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