First-principles Calculation Method for Electronic Structures of Nanojunctions Suspended between Semi-infinite Electrodes

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  • Sasaki Takashi
    Department of Precision Science and Technology, Osaka University
  • Egami Yoshiyuki
    Department of Precision Science and Technology, Osaka University
  • Tanide Atsushi
    Department of Precision Science and Technology, Osaka University
  • Ono Tomoya
    Research Center for Ultra-Precision Science and Technology, Osaka University
  • Goto Hidekazu
    Department of Precision Science and Technology, Osaka University
  • Hirose Kikuji
    Department of Precision Science and Technology, Osaka University

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We develop a method for high-speed and high-accuracy first-principles calculations to derive the ground-state electronic structure by directly minimizing the energy functional. Making efficient use of the advantages of the real-space finite-difference method, we apply arbitrary boundary conditions and employ spatially localized orbitals. These advantages enable us to calculate the ground-state electronic structure of a nanostructure sandwiched between crystalline electrodes. The framework of this method and numerical examples for metallic nanowires are presented.

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