Electronic Properties of Thin Film Periodic Nanostructures
Density functional theory allows us calculate the Bloch functions and energy bands of an electron gas of density confined to a thin-film periodic array parametrized by strip width a and spacing L. The Coulomb energy is included via the LDA and generalizations to spin-polarized media. We find the ground state to be a spin polarized antiferromagnet at, or near, one electron per unit cell ( = 1), and paramagnetic at = 2. At = 3, where, by analogy with Lieb's theorem for the Hubbard model one might expect a ferromagnetic ground state, we only find paramagnetism which we interpret as a failure of the tight-binding approximation to fit solutions of the wave equation. Interestingly, the procedures used to find a converged paramagnetic or antiferromagnetic ground state fail only for concentrations in the ranges 0.75 < | − 2| < 0.84. We attribute this instability to the presence of a new, possibly superconducting, phase outside the scope of the LDA at those concentrations.
Keywords: BLOCH THEOREM; DENSITY FUNCTIONAL THEORY; NANOWIRE ARRAY; SUPERCONDUCTIVITY; THIN FILM SEMICONDUCTOR
Document Type: Research Article
Publication date: 01 February 2009
- Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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