125 citations · 413 across the 12 of their papers we have counts for
4 papers · 1 filter
Hydrogen-Induced Metal-Insulator Transition Accompanied by Inter-Layer Charge Ordering in SmNiO
Kunihiko Yamauchi, Ikutaro Hamada
The microscopic mechanism of the hydrogen-induced metal-insulator transition in SmNiO is clarified by means of density-functional theory with the Hubbard U correction. While 10…
Charging/discharging mechanism in Mg3Bi2 anode for Mg-ion batteries; The role of the spin-orbit coupling
M. Hussein N. Assadi, Christopher J. Kirkham, Ikutaro Hamada +1
Using density functional calculations, we examine insertion/extraction of Mg ions in Mg3Bi2, an interesting Mg-ion battery anode. We found that a (1 1 0) facet is the most stable t…
Comparative density functional theory study for predicting oxygen reduction activity of single-atom catalyst
Azim Fitri Zainul Abidin, Ikutaro Hamada
It has been well established that nitrogen coordinated transition metal, TM-N-C (TMFe and Co) moieties, are responsible for the higher catalytic activity for the electroch…
Interaction of water with nitrogen-doped graphene
Azim Fitri Zainul Abidin, Ikutaro Hamada
We have studied the interaction of water and graphene doped with nitrogen in different configurations, namely, graphitic and pyridinic nitrogen, by means of the van der Waals densi…