High-throughput computational screening of two-dimensional semiconductors
…, H Mizuseki, Y Kawazoe, J Nara… - The Journal of …, 2022 - ACS Publications
Two-dimensional (2D) materials have attracted great attention mainly due to their unique
physical properties and ability to fulfill the demands of future nanoscale devices. By performing …
physical properties and ability to fulfill the demands of future nanoscale devices. By performing …
Density functional theory investigation of benzenethiol adsorption on Au (111)
J Nara, S Higai, Y Morikawa, T Ohno - The Journal of chemical physics, 2004 - pubs.aip.org
We have studied the adsorption of benzenethiol molecules on the Au(111) surface by using
first principles total energy calculations. A single thiolate molecule is adsorbed at the bridge …
first principles total energy calculations. A single thiolate molecule is adsorbed at the bridge …
Photoluminescence and Raman scattering spectroscopies of BaSiF6: Mn4+ red phosphor
D Sekiguchi, J Nara, S Adachi - Journal of Applied Physics, 2013 - pubs.aip.org
We report on a simple method of synthesizing BaSiF 6: Mn 4+ red phosphor by chemical
reaction of BaCl 2· 2H 2 O in a H 2 SiF 6 solution. The Mn 4+-activated BaSiF 6 phosphor …
reaction of BaCl 2· 2H 2 O in a H 2 SiF 6 solution. The Mn 4+-activated BaSiF 6 phosphor …
Multi-axis decomposition of density functional program for strong scaling up to 82,944 nodes on the K computer: Compactly folded 3D-FFT communicators in the 6D …
T Yamasaki, A Kuroda, T Kato, J Nara, J Koga… - Computer Physics …, 2019 - Elsevier
Density functional calculations with a plane-wave basis set are widely used in materials
science. Due to recent developments in high-performance computers, the number of nodes …
science. Due to recent developments in high-performance computers, the number of nodes …
Adsorption and diffusion of Si atoms on the H-terminated Si (001) surface: Si migration assisted by H mobility
J Nara, T Sasaki, T Ohno - Physical review letters, 1997 - APS
The adsorption and diffusion of Si atoms on the monohydride terminated Si (001)−(2× 1)
surface is investigated using first-principles total-energy calculations. We find that the Si adatom …
surface is investigated using first-principles total-energy calculations. We find that the Si adatom …
Structure and morphology of 2H-MoTe2 monolayer on GaAs(111)B grown by molecular-beam epitaxy
A Ohtake, X Yang, J Nara - npj 2D Materials and Applications, 2022 - nature.com
The structure and morphology of monolayer 2H-MoTe 2 on GaAs(111)B grown by molecular-beam
epitaxy have been studied using scanning tunneling microscopy, electron diffraction, …
epitaxy have been studied using scanning tunneling microscopy, electron diffraction, …
Hybrid density functional analysis of distribution of carbon-related defect levels at 4H-SiC (0001)/SiO2 interface
T Kaneko, N Tajima, T Yamasaki, J Nara… - Applied Physics …, 2017 - iopscience.iop.org
Silicon carbide (SiC)-based metal–oxide–semiconductor devices suffer from carrier mobility
degradation due to defects at the SiC/SiO 2 interface. The carbon-related defects Si 2> C= O …
degradation due to defects at the SiC/SiO 2 interface. The carbon-related defects Si 2> C= O …
Contact-structure dependence of transport properties of a single organic molecule between Au electrodes
H Kondo, H Kino, J Nara, T Ozaki, T Ohno - Physical Review B—Condensed …, 2006 - APS
The contact-structure dependence of the transport properties are studied for the junction
systems of a benzene dithiolate (BDT) molecule sandwiched between Au(111) atomic …
systems of a benzene dithiolate (BDT) molecule sandwiched between Au(111) atomic …
Dependence of the conduction of a single biphenyl dithiol molecule on the dihedral angle between the phenyl rings and its application to a nanorectifier
H Kondo, J Nara, H Kino, T Ohno - The Journal of chemical physics, 2008 - pubs.aip.org
The transport properties of a biphenyl dithiol (BPD) molecule sandwiched between two gold
electrodes are studied using the nonequilibrium Green’s function method based on the …
electrodes are studied using the nonequilibrium Green’s function method based on the …
Transport properties of a biphenyl-based molecular junction system—the electrode metaldependence
H Kondo, J Nara, H Kino, T Ohno - Journal of Physics …, 2009 - iopscience.iop.org
We investigate the transport properties of a biphenyl-dithiol molecule sandwiched between
electrodes made of metal Y (Y= Cu, Ag and Au) using the non-equilibrium Green's function …
electrodes made of metal Y (Y= Cu, Ag and Au) using the non-equilibrium Green's function …