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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… Expand

First-Principles Calculation Methods for Obtaining Scattering Waves to Investigate Transport Properties of Nanostructures

- T. Ono, Y. Fujimoto, S. Tsukamoto
- Physics
- 1 June 2012

First-principles study of electron-conduction properties of helical gold nanowires.

TLDR

First-principles study on the effect of SiO2 layers during oxidation of 4H-SiC

- T. Ono, T. Ono, Saito Shoichiro
- Materials Science
- 23 February 2015

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… Expand

First-principles study on oxidation of Ge and its interface electronic structures

- T. Ono, T. Ono, Saito Shoichiro, S. Iwase
- Materials Science
- 4 July 2016

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… Expand

First-Principles Calculations In Real-Space Formalism: Electronic Configurations And Transport Properties Of Nanostructures

- K. Hirose, T. Ono, Y. Fujimoto, S. Tsukamoto
- Materials Science
- 19 January 2005

Electrical Matching at Metal/Molecule Contacts for Efficient Heterogeneous Charge Transfer.

- Shino Sato, S. Iwase,
+5 authors K. Ikeda - PhysicsACS nano
- 18 January 2018

TLDR

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… Expand

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… Expand

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… Expand

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