Magnetization of carbon-doped MgO nanotubes

Mechanical and electronic properties of diborides of transition 3d–5d metals from first principles: Toward search of novel ultra-incompressible and superhard materials

“…Numerous studies for MB 2 demonstrated that the main contributions to the cohesion energy of these crystals come from the strong covalent three-center B-B bonds (inside 2D-like boron sheets) and from additional M-B bonds [58][59][60][61][62][63][64][65][66].…”

Structural, electronic, elastic properties and chemical bonding in LaNi2P2 and LaNi2Ge2 from first principles

“…At the same time, the anisotropic deformation of the crystal takes place, when the parameter a increases more appreciably than the parameter c: {a LaNi2Ge2 À a LaNi2P2 }/ a LaNi2P2 ¼ 5.3% versus {c LaNi2Ge2 À c LaNi2P2 }/c LaNi2P2 ¼ 3.0%. Note that similar effects of anisotropic deformation of the crystal structure induced by atomic substitutions were reported for a set of related tetragonal 122 phases, see for example [6e12, 33,34] and references therein. Fig.…”

“…LaNi 2 P 2 and LaNi 2 Ge 2 are within a quite moderate coupling limit. For comparison, the available estimations of l for other related 122 intermetallics are about 0.20 (for SrNi 2 As 2 [33]), 0.76 (for BaNi 2 As 2 [38]) or 0.62 (for SrPt 2 As 2 [39]). Note that the data on superconductivity in LaNi 2 P 2 and LaNi 2 Ge 2 remain contradictory, see the discussion in Ref.…”

Ferromagnetism induced by intrinsic defects and carbon substitution in single-walled ZnO nanotube

“…Most of ab initio calculations demonstrate that cation vacancies are responsible for the magnetic moments in undoped oxides such as HfO 2 , TiO 2 , ZnO, SnO 2 , ZrO 2 and MgO [8][9][10][11][12][13][14][15][16]. Ferromagnetism could also be produced by doping non-magnetic sp elements such as C, N, Mg and Al in oxides, nitrides and sulfides [17][18][19][20][21][22][23][24][25][26][27][28][29][30][31][32][33][34][35][36]. The presence of these sp impurities could transform the non-magnetic compounds into magnetic systems, and the magnetization originates mainly from the spin-splitting of (C, N, O, S) 2p states.…”