Complex band structure under plane-wave nonlocal pseudopotential Hamiltonian of metallic wires and electrodes

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We present a practical approach to calculate the complex band structure of an electrode for quantum transport calculations. This method is designed for plane wave based Hamiltonian with nonlocal pseudopotentials and the auxiliary periodic boundary condition transport calculation approach. Currently there is no direct method to calculate all the evanescent states for a given energy for systems with nonlocal pseudopotentials. On the other hand, in the auxiliary periodic boundary condition transport calculation, there is no need for all the evanescent states at a given energy. The current method fills this niche. The method has been used to study copper and ... continued below

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Yang, Chao July 17, 2009.

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We present a practical approach to calculate the complex band structure of an electrode for quantum transport calculations. This method is designed for plane wave based Hamiltonian with nonlocal pseudopotentials and the auxiliary periodic boundary condition transport calculation approach. Currently there is no direct method to calculate all the evanescent states for a given energy for systems with nonlocal pseudopotentials. On the other hand, in the auxiliary periodic boundary condition transport calculation, there is no need for all the evanescent states at a given energy. The current method fills this niche. The method has been used to study copper and gold nanowires and bulk electrodes.

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  • Report No.: LBNL-2366E
  • Grant Number: DE-AC02-05CH11231
  • DOI: 10.2172/971637 | External Link
  • Office of Scientific & Technical Information Report Number: 971637
  • Archival Resource Key: ark:/67531/metadc931444

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  • July 17, 2009

Added to The UNT Digital Library

  • Nov. 13, 2016, 7:26 p.m.

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  • Nov. 18, 2016, 3:38 p.m.

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Yang, Chao. Complex band structure under plane-wave nonlocal pseudopotential Hamiltonian of metallic wires and electrodes, report, July 17, 2009; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc931444/: accessed April 21, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.