Kazutaka Nagao

First-principles study of adhesion at C u / S i O 2 interfaces

The structural, electronic, and adhesive properties of

First-principles study on half-metallicity of disordered Co2(Cr1−xFex)Al

{\mathrm{C}\mathrm{u}/\mathrm{S}\mathrm{i}\mathrm{O}}_{2}

Ab initio study on stability of half-metallic Co-based full-Heusler alloys

interfaces are investigated using first-principles density-functional theory within the local density approximation. Interfaces between fcc Cu (001) and \ensuremath{\alpha}-cristobalite (001) slabs with different surface stoichiometries are considered. Interfacial properties are found to be sensitive to the choice of the termination and the interfacial oxygen density is the most important factor influencing the strength of adhesion. For oxygen-rich interfaces, the O atoms at the interface substantially rearrange after the deposition of Cu layers, suggesting the formation of Cu-O bonds. The large structural rearrangement, site-projected local densities of states, and changes in electron density indicate hybridization between

Coherent tunnelling conductance in magnetic tunnel junctions of half-metallic full Heusler alloys with MgO barriers.

\mathrm{Cu}\ensuremath{-}d

Ab initio calculations of spin polarization at Co2CrAl/GaAs interfaces

and

Ab initio calculations of zinc-blende CrAs/GaAs superlattices

\mathrm{O}\ensuremath{-}p

First-principles design of ferromagnetic nanostructures based on group-IV semiconductors

states at the interface. As oxygen is systematically removed from the interface, less rearrangement is observed, reflecting less hybridization and weaker adhesion. Computed adhesion energies for each of the interfaces are consistent with the observed structural and bonding trends, leading to the largest adhesion energy in the oxygen rich cases. The adhesion energy is also calculated between Cu and

Zero-Point Energy of the Proton Motions and Its Effect on the Pressure of Molecular Dissociation in Dense Hydrogen

{\mathrm{SiO}}_{2}

Ab initio calculation of the zero-point energy in dense hydrogen

substrates terminated with hydroxyl groups, and adhesion of Cu to these substrates is found to be considerably reduced. This work supports the notion that Cu films can adhere well to hydroxyl-free

Vibrons and Phonons in Solid Hydrogen at Megabar Pressures

{\mathrm{SiO}}_{2}