Investigation of magnetism in aluminum-doped silicon carbide nanotubes

Archives of Metallurgy and Materials

“…These optimized configurations are shown in figure 1. The average Si-C bond length, in this case, is about 1.8Å, and the mn-h bond length after optimization is about 1.5Å, which is similar to other calculations [60]. in Table 1, TABle 1 The nanotube diameter d(Å), lattice constants (a, c (Å)), Binding energy (e b (ryd)), total magnetic moment m tot (µ B ),…”

Electronic structures of Stone–Wales defective chiral (6,2) silicon carbide nanotubes: First-principles calculations

“…Until now, no investigations on the Stone-Wales defective chiral SiCNTs are reported. In this work, the impacts of Stone-Wales defects on the (6,2) SiCNT are investigated with first-principle calculations based on density functional theory (DFT), which has been successfully applied in studies on the perfect and doped SiCNTs [18][19][20][21][22][23][24][25]. The influences of the Stone-Wales defects on the geometry of the SiCNT are obtained by analysis of the variations of the nanotube in the defect regions.…”

Effects of inter-tube coupling on the electro-optical properties of silicon carbide nanotube bundles studied by density functional theory

“…For example, the electronic structures of SiCNTs can be manipulated by selected hydrogenation [12], and SiH 3 and CH 3 radicals can also be chemically adsorbed on the SiC nanoubes to form acceptor or donor levels depending on the adsorption sites [13]. In addition, the electrical and magnetical properties of SiCNTs can be tuned by appropriate doping [14][15][16][17][18]. Recently, a series of ab initio calculations have been carried out to analyze the linear optical features and underlying band structure of all three types of the SiCNTs as well as their possible dependence on diameter and chirality [19,20].…”