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Electron transport in open systems from finite-size calculations: Examination of the principal layer method applied to linear gold chains

J. Chem. Phys. 128, 154713 (2008); doi:10.1063/1.2905219

Published 18 April 2008

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Ariana Beste,1 Vincent Meunier,1,2 and Robert J. Harrison1,3
1Computer Science and Mathematics Division, Oak Ridge National Laboratory, Bethel Valley Road, Oak Ridge, Tennessee 37831-6367, USA
2Center for Nanophase Materials Sciences Division, Oak Ridge National Laboratory, Bethel Valley Road, Oak Ridge, Tennessee 37831, USA
3Department of Chemistry, University of Tennessee, Knoxville, Tennessee 37996, USA
We describe the occurrence of computational artifacts when the principal layer method is used in combination with the cluster approximation for the calculation of electronic transport properties of nanostructures. For a one-dimensional gold chain, we observe an unphysical band in the band structure. The artificial band persists for large principal layers and for large buffer sizes. We demonstrate that the assumption of equality between Hamiltonian elements of neighboring layers is no longer valid and that a discontinuity is introduced in the potential at the layer transition. The effect depends on the basis set. When periodic boundary conditions are imposed and the k-space sampling is converged, the discontinuity disappears and the principal layer method can be correctly applied by using a linear combination of atomic orbitals as basis set. ©2008 American Institute of Physics
History: Received 25 January 2008; accepted 12 March 2008; published 18 April 2008
Permalink: http://link.aip.org/link/?JCPSA6/128/154713/1
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KEYWORDS and PACS

Keywords
PACS
  • 73.22.-f
    Electronic structure of nanoscale materials
  • 73.63.Bd
    Nanocrystalline materials (electronic transport)
  • 71.15.Mb
    Density functional theory, local density approximation, gradient and other corrections (condensed matter electronic structure)
  • 71.15.Ap
    Basis sets and related methodology (condensed matter electronic structure)
  • YEAR: 2008

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ISSN:
0021-9606 (print)   1089-7690 (online)
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