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- Paul Delaney, James C Greer, J Andreas Larsson
- Nano letters
- 2010

The nitrogen-vacancy (NV) center in diamond has shown great promise for quantum information due to the ease of initializing the qubit and of reading out its state. Here we show the leading mechanism for these effects gives results opposite from experiment; instead both must rely on new physics. Furthermore, NV centers fabricated in nanometer-sized diamond… (More)

Two different first-principles methods, one based on density functional theory combined with Green's functions and the other on a configuration interaction method, are used to calculate the electronic transport properties of alkane and silane chains terminated by amine end groups in metal-molecule-metal junctions. The low-voltage conductance is found to… (More)

Theoretical and experimental values to date for the resistances of single molecules commonly disagree by orders of magnitude. By reformulating the transport problem using boundary conditions suitable for correlated many-electron systems, we approach electron transport across molecules from a new standpoint. Application of our correlated formalism to… (More)

- Giorgos Fagas, James C Greer
- Nanotechnology
- 2007

For investigation of electron transport on the nanoscale, a system possessing a simple-to-interpret electronic structure is composed of alkane chains bridging two electrodes via end groups; to date, the majority of experiments and theoretical investigations on such structures have considered thiols bonding to gold electrodes. Recently experiments show that… (More)

- Michael Nolan, Sean O'Callaghan, Giorgos Fagas, James C Greer, Thomas Frauenheim
- Nano letters
- 2007

Band gap modification for small-diameter (approximately 1 nm) silicon nanowires resulting from the use of different species for surface termination is investigated by density functional theory calculations. Because of quantum confinement, small-diameter wires exhibit a direct band gap that increases as the wire diameter narrows, irrespective of surface… (More)

- Giorgos Fagas, James C Greer
- Nano letters
- 2009

The influence of local oxidation in silicon nanowires on hole transport, and hence the effect of varying the oxidation state of silicon atoms at the wire surface, is studied using density functional theory in conjunction with a Green's function scattering method. For silicon nanowires with growth direction along [110] and diameters of a few nanometers, it… (More)

- F Murphy-Armando, G Fagas, J C Greer
- Nano letters
- 2010

The role of reduced dimensionality and of the surface on electron-phonon (e-ph) coupling in silicon nanowires is determined from first principles. Surface termination and chemistry is found to have a relatively small influence, whereas reduced dimensionality fundamentally alters the behavior of deformation potentials. As a consequence, electron coupling to… (More)

A formulation for transport in an inhomogeneous, interacting electron gas is described. Electronic current is induced by a constraint condition imposed as a vector Lagrange multiplier. Constrained minimization of the total energy functional on the manifold of an arbitrary constant current leads to a many-electron Schrödinger equation with a complex,… (More)

- Lida Ansari, Giorgos Fagas, Jean-Pierre Colinge, James C Greer
- Nano letters
- 2012

Energy bandgaps are observed to increase with decreasing diameter due to quantum confinement in quasi-one-dimensional semiconductor nanostructures or nanowires. A similar effect is observed in semimetal nanowires for sufficiently small wire diameters: A bandgap is induced, and the semimetal nanowire becomes a semiconductor. We demonstrate that on the length… (More)

- James C. Greer
- IEEE Trans. Parallel Distrib. Syst.
- 1998