5 papers · 1 filter
Ti interstitial flows giving rutile TiO reoxidation process enhanced in (001) surface
Tom Ichibha, Anouar Benali, Kenta Hongo +1
We revisited ab initio evaluations of the energy barriers along the possible diffusion paths of the defects in rutile TiO. By using a method carefully considering the cancellat…
Importance of vdW and long-range exchange interactions to DFT-predicted docking energies between plumbagin and cyclodextrins
Tom Ichibha, Ornin Srihakulung, Guo Chao +4
We calculated the docking energies between plumbagin and cyclodextrins, using density functional theory (DFT) with several functionals and some semi-empirical methods. Our DFT resu…
search of polymer crystals with high thermal conductivity
Keishu Utimula, Tom Ichibha, Ryo Maezono +1
Lattice thermal conductivities (LTC) for a subset of polymer crystals from the Polymer Genome Library were investigated to explore high LTC polymer systems. We employed a first-pri…
A new ab initio modeling scheme for ion self-diffusion coefficient applied for ε-Cu3Sn phase of Cu-Sn alloy
Tom Ichibha, Genki Prayogo, Kenta Hongo +1
We present a new modeling scheme for ion self-diffusion coefficient, which broadens the applicable scope of ab initio approach. The essential concepts of the scheme are `domain div…
Adhesion of the electrodes on diamond device surfaces
Tom Ichibha, Kenta Hongo, Isaac Motochi +3
Appropriate candidates of the metallic sheet used for the electrodes of diamond semiconductor are investigated using computational approaches based on density functional theory (DF…