Theoretical design of all-carbon networks with intrinsic magnetism

Abstract

To induce intrinsic magnetism in the nominally nonmagnetic carbon materials containing only s and p electrons is an intriguing yet challenging task. Here, based on first-principles electronic structure calculations, we propose a universal approach inspired by Ovchinnikov's rule to guide us the design of a series of imaginative magnetic all-carbon structures. The idea is to combine the differently stacked graphene layers via the acetylenic linkages ( −C ≡ C − ) to obtain a class of two-dimensional (2D) and three-dimensional (3D) carbon networks. With first-principles electronic structure calculations, we confirm the effectiveness of this approach via concrete examples of double-layer ALBG-C 14 , triple-layer ALTG-C 22 , and bulk IALG-C 30 . We show that these materials are antiferromagnetic (AFM) semiconductors with intralayer Nél and interlayer AFM couplings. According to the above idea, our work not only provides a promising design scheme for magnetic all-carbon materials, but also can apply to other -bonding network systems.

Topological band transition between hexagonal and triangular lattices with (p x , p y ) orbitals

“…The total magnetic moment per unit cell is calculated to be about 1.0 μB. Note that the magnetism in HH-Sn does not involve localized d or f orbitals, but originates from the partial filling of a flat band [47,48]. Our analysis shows that the magnetism is mainly originated from the un-hydrogenated Sn atoms.…”

Pressure-Induced Enhancement of Thermoelectric Performance in Rubrene

“…The rubrene under different hydrostatic pressures was proved to satisfy the mechanical stability criteria (Table S2). This method has been widely used in recent articles. − Electrical transport performance of unpressurized rubrene is shown in Figure S8 in the Supporting Information. In contrast to a - and c -axis, the electrical transport performance along the b -axis is better; hence, only the thermoelectric performance along the b -axis is mentioned in the following discussions.…”

Magnetic transitions of biphenylene network layers induced by external perturbations

“…3 It is known that magnetic ordering can be induced through edge geometry modifications, [40][41][42] defect introduction, 43,44 hydrogenation, [45][46][47] and adatom incorporation 48 in carbon materials like graphene, but the presence of magnetism in pristine carbon materials is rare. 49 The 2D BPN lattice can be a promising candidate for magnetic all-carbon materials. Understanding magnetic ordering in BPN layers is crucial for their potential application as future spintronics platforms.…”