日本金属学会誌

J. Japan Inst. Metals, Vol. 69, No. 6 (2005),
pp. 457-459

First-Principles Calculation for Electronic Structures of Nanojunctions Suspended between Semi-Infinite Electrodes

Takashi Sasaki1,, Yoshiyuki Egami1,\footnotemark[1], Atsushi Tanide1,\footnotemark[1], Tomoya Ono2, Hidekazu Goto1 and Kikuji Hirose1

1Department of Precision Science and Technology, Osaka University, Osaka 565-0871
2Research Center for Ultra-Precision Science and Technology, Osaka University, Osaka 565-0871

Abstract:

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.


(Received 2005/2/15)

Keywords:

first-principles calculation, real-space finite-difference method, order-N algorithm


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