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Energy gaps in graphene nanoribbons.
Based on a first-principles approach, we present scaling rules for the band gaps of graphene nanoribbons (GNRs) as a function of their widths. The GNRs considered have either armchair or zigzagExpand
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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 ofExpand
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A Monte carlo simulated annealing approach to optimization over continuous variables
Numerical optimization methods based on thermodynamic concepts are extended to the case of continuous multidimensional parameter spaces. Expand
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Boron Nitride Nanotubes
The successful synthesis of pure boron nitride (BN) nanotubes is reported here. Multi-walled tubes with inner diameters on the order of 1 to 3 nanometers and with lengths up to 200 nanometers wereExpand
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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 andExpand
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Discovery of intrinsic ferromagnetism in two-dimensional van der Waals crystals
The realization of long-range ferromagnetic order in two-dimensional van der Waals crystals, combined with their rich electronic and optical properties, could lead to new magnetic, magnetoelectricExpand
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Graphene at the Edge: Stability and Dynamics
Although the physics of materials at surfaces and edges has been extensively studied, the movement of individual atoms at an isolated edge has not been directly observed in real time. With aExpand
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Optical spectrum of MoS2: many-body effects and diversity of exciton states.
We present first-principles calculations of the optical response of monolayer molybdenum disulfide employing the GW-Bethe-Salpeter equation (GW-BSE) approach including self-energy, excitonic, andExpand
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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 forExpand
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Quasiparticle energies and band gaps in graphene nanoribbons.
We present calculations of the quasiparticle energies and band gaps of graphene nanoribbons (GNRs) carried out using a first-principles many-electron Green's function approach within the GWExpand
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