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Energy gaps in graphene nanoribbons.
The authors' ab initio calculations show that the origin of energy gaps for GNRs with armchair shaped edges arises from both quantum confinement and the crucial effect of the edges, which differs from the results of simple tight-binding calculations or solutions of the Dirac's equation based on them.
Discovery of intrinsic ferromagnetism in two-dimensional van der Waals crystals
It is concluded that Cr2Ge2Te6 is a nearly ideal two-dimensional Heisenberg ferromagnet and so will be useful for studying fundamental spin behaviours, opening the door to exploring new applications such as ultra-compact spintronics.
Electron-hole excitations and optical spectra from first principles
We present a recently developed approach to calculate electron-hole excitations and the optical spectra of condensed matter from first principles. The key concept is to describe the excitations of
Boron Nitride Nanotubes
Electron energy-loss spectroscopy on individual tubes yielded B:N ratios of approximately 1, which is consistent with theoretical predictions of stable BN tube structures.
Topological defects in graphene: Dislocations and grain boundaries
Topological defects in graphene, dislocations and grain boundaries, are still not well understood despite the considerable number of experimental observations. We introduce a general approach for
Half-metallic graphene nanoribbons
Electrical current can be completely spin polarized in a class of materials known as half-metals, as a result of the coexistence of metallic nature for electrons with one spin orientation and
Graphene at the Edge: Stability and Dynamics
This study of an ideal low-dimensional interface, a hole in graphene, exhibits the complex behavior of atoms at a boundary with the mechanism of edge reconstruction investigated and the stability of the “zigzag” edge configuration demonstrated.
Optical spectrum of MoS2: many-body effects and diversity of exciton states.
It is shown that monolayer MoS2 possesses a large and diverse number of strongly bound excitonic states with novel k-space characteristics that were not previously seen experimentally or theoretically.
Quasiparticle energies and band gaps in graphene nanoribbons.
The quasiparticle band gaps found here suggest that use of GNRs for electronic device components in ambient conditions may be viable, and compared with previous tight-binding and density functional theory studies, show significant self-energy corrections.