Author pages are created from data sourced from our academic publisher partnerships and public sources.
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 zigzag… Expand
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… Expand
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
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 were… Expand
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… Expand
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, magnetoelectric… Expand
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 a… Expand
Optical spectrum of MoS2: many-body effects and diversity of exciton states.
- D. Qiu, Felipe H. da Jornada, S. Louie
- Materials Science, Medicine
- Physical review letters
- 5 November 2013
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, and… Expand
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… Expand
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 GW… Expand