Physics – Condensed Matter – Mesoscale and Nanoscale Physics
Scientific paper
2003-08-06
Physics
Condensed Matter
Mesoscale and Nanoscale Physics
13 pages,15 figures
Scientific paper
10.1103/PhysRevB.69.115325
We use the effective-mass approximation and the density-functional theory with the local-density approximation for modeling two-dimensional nano-structures connected phase-coherently to two infinite leads. Using the non-equilibrium Green's function method the electron density and the current are calculated under a bias voltage. The problem of solving for the Green's functions numerically is formulated using the finite-element method (FEM). The Green's functions have non-reflecting open boundary conditions to take care of the infinite size of the system. We show how these boundary conditions are formulated in the FEM. The scheme is tested by calculating transmission probabilities for simple model potentials. The potential of the scheme is demonstrated by determining non-linear current-voltage behaviors of resonant tunneling structures.
Havu Paula
Havu Ville
Nieminen Risto
Puska Martti
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