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Timesaving Double-Grid Method for Real-Space Electronic-Structure Calculations
We present a simple and efficient technique in ab initio electronic-structure calculation utilizing real-space double grid with a high density of grid points in the vicinity of nuclei. This technique
First-principles study of electron-conduction properties of helical gold nanowires.
It is obtained that distinct magnetic fields are induced by the electronic current helically flowing around the shells of multishell helical gold nanowires, indicating that the HGNs can be good candidates for nanometer-scale solenoids.
First-principles study on the effect of SiO2 layers during oxidation of 4H-SiC
The effect of SiO2 layers during the thermal oxidation of a 4H-SiC(0001) substrate is examined by performing the first-principles total-energy calculations. Although it is expected that a CO molecule
First-principles study on oxidation of Ge and its interface electronic structures
We review a series of first-principles studies on the defect generation mechanism and electronic structures of the Ge/GeO2 interface. Several experimental and theoretical studies proved that Si atoms
Electrical Matching at Metal/Molecule Contacts for Efficient Heterogeneous Charge Transfer.
It is demonstrated that electrical matching between a gold substrate and π-conjugated molecular wires can be obtained by using monatomic foreign metal interlayers, which can change the degree of d-π* back-donation at metal/anchor contacts.
First-principles study of electron transport through $C_{20}$ cages
Electron transport properties of C$_{20}$ molecules suspended between gold electrodes are investigated using first-principles calculations. Our study reveals that the conductances are quite sensitive
Real-space electronic-structure calculations with a time-saving double-grid technique
We present a set of efficient techniques in first-principles electronic-structure calculations utilizing the real-space finite-difference method. These techniques greatly reduce the overhead for
First-principles study of electron-conduction properties of C60 bridges.
The electron-conduction properties of fullerene-based nanostructures suspended between electrodes are examined by first-principles calculations based on the density functional theory. The electron