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      Atomic chains of group-IV elements and III-V and II-VI binary compounds studied by a first-principles pseudopotential method

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      Author(s)
      Senger, R. T.
      Tongay, S.
      Durgun, Engin
      Çıracı, Salim
      Date
      2005
      Source Title
      Physical Review B - Condensed Matter and Materials Physics
      Print ISSN
      1098-0121
      Publisher
      American Physical Society
      Volume
      72
      Issue
      7
      Pages
      075419-1 - 075419-9
      Language
      English
      Type
      Article
      Item Usage Stats
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      Abstract
      Using the first-principles plane wave pseudopotential method we have studied structural, electronic, and transport properties of atomic chains of group-IV elements and group III-V and group II-VI binary compounds. Several materials which are insulating or semiconducting in bulk are found to be metallic in nanowire structures. Our calculations reveal that monatomic chains of Si, Ge, and Sn elements, and of binary compounds such as InP, GaAs, and AlSb, are stable and metallic. On the other hand, compound wires of BN, SiC, GaN, ZnSe, and several others have semiconducting or insulating properties. Ideal mechanical strength calculations show that some of these atomic chains can sustain strains of up to ε=0.3. We have presented ab initio electron transport calculations for Si and AlP linear chain segments in between Al electrodes. Conductance of Si monatomic chains displays some nontrivial features as the number of atoms in the chain is varied or as the chain is strained. In addition to single atomic chain structures, junctions and grid structures of Si are investigated.
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      http://hdl.handle.net/11693/24006
      Published Version (Please cite this version)
      http://dx.doi.org/10.1103/PhysRevB.72.075419
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