39 citations · 47 across the 4 of their papers we have counts for
4 papers
Redox functionality mediated by adsorbed oxygen on a Pd-oxide film over a Pd(100) thin structure: A first-principles study
K. Kusakabe, K. Harada, Y. Ikuno +1
Stable oxygen sites on a PdO film over a Pd(100) thin structures with a (sqrt{5} times sqrt{5}) R27^circ surface-unit cell are determined using the first-principles electronic stru…
Theoretical evidences for enhanced superconducting transition temperature of CaSi in a high-pressure AlB phase
A. Nakanishi, T. Ishikawa, H. Nagara +1
By means of first-principles calculations, we studied stable lattice structures and estimated superconducting transition temperature of CaSi at high pressure. Our simulation sh…
New Ferromagnetic Nitrides CaN and SrN and their synthesis process
Masaaki Geshi, Koichi Kusakabe, Hitose Nagara +1
We introduce new type of ferromagnets, CaN and SrN, which were designed using first-principles calculations. These are half-metallic ferromagnets and they have magnetic moments of…
Finding the structure of phosphorus in the phase IV
T. Ishikawa, H. Nagara, K. Kusakabe +1
We have explored the unknown structure of the phosphorus in the phase IV (P-IV phase) based on the first-principles calculations using the metadynamics simulation method. Starting…