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Gilbert damping for the epitaxial Co2FeAl Heusler alloy films was investigated. Gilbert damping constant for the films was evaluated by analyzing the data of ferromagnetic resonance measured at the frequency of 2–20 GHz. Gilbert damping constant for the film without annealing was rather large, while it decreased remarkably with postannealing. Gilbert damping constant for the film annealed at 600 °C was ≃0.001. These behavior of Gilbert damping constant can be well explained by the fact that the density of states calculated from first principles decreases with increasing the degree of B2 order.

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We investigate and discuss the interaction of H2 with graphene based on density functional (DFT) theory. We calculate the potential energy surfaces for the dissociative adsorption of H2 on highly symmetric sites on graphene. Our calculation results show that reconstructions of the carbon atoms play an important role in the H2 -graphene interactions. Activation barrier for H2 dissociation on an unrelaxed graphene is considerably high, ∼4.3 eV for a T–H–T geometry and ∼4.7 eV for a T–B–T geometry. The T–H–T(T–B–T) geometry means that the center of mass position of H2 is at the hollow(bridge) site, and the two H atoms are directed towards the top sites on the graphene. On the other hand, when the carbon atoms are allowed to relax, the activation barrier decreases, and becoming 3.3 eV for the T–H–T geometry and 3.9 eV for the T–B–T geometry. In this case, the two carbon atoms near the hydrogen atoms move 0.33 Å towards the gas phase for the T–H–T geometry and 0.26 Å for the T–B–T geometry.

Abstract−−In29 Si-NMR, it has so far been accepted that the chemical shifts of Q n species (SiO 4 units containing n bridging oxygens) were equivalent between alkali borosilicate and boron-free alkali silicate glasses. In the sodium borosilicate glasses with low sodium content, however, a contradiction was confirmed in the estimation of alkali distribution; 11 B NMR suggested that Na ions were entirely distributed to borate groups to form BO 4 units, whereas a −90 ppm component was also observed in 29 Si-NMR spectra, which has been attributed to Q 3 species associated with a non-bridging oxygen (NBO). Then, cluster molecular orbital calculations were performed to interpret the −90 ppm component in the borosilicate glasses. It was found that a silicon atom which had two tetrahedral borons (B4) as its second nearest neighbors was similar in atomic charge and Si2p energy to the Q 3 species in boron-free alkali silicates. Unequal distribution of electrons in Si−O−B4 bridging bonds was also found, where much electrons were localized on the Si−O bonds. It was finally concluded that the Si−O−B4 bridges with narrow bond angle were responsible for the −90 ppm 29 Si component in the borosilicate glasses. There still remained another interpretation; the Q 3 species were actually present in the glasses, and NBOs in the Q 3 species were derived from the tricluster groups, such as (O 3 Si)O(BO 3 ) 2 . In the glasses with low sodium content, however, it was concluded that the tricluster groups were not so abundant to contribute to the −90 ppm component.2

We investigated the origin of perpendicular magneto-crystalline anisotropy (MCA) in L1(0)-ordered FeNi alloy using first-principles density-functional calculations. We found that the perpendicular MCA of L1(0)-FeNi arises predominantly from the constituent Fe atoms, which is consistent with recent measurements of the anisotropy of the Fe orbital magnetic moment of L1(0)-FeNi by means of x-ray magnetic circular dichroism. Analysis of the second-order perturbation of the spin-orbit interaction indicates that spin-flip excitations between the occupied majority-spin and unoccupied minority-spin bands make a considerable contribution to the perpendicular MCA, as does the spin-conservation term for the minority-spin bands. Furthermore, the MCA energy increases as the in-plane lattice parameter decreases (increasing the axial ratio c/a). The increase in the MCA energy can be attributed to further enhancement of the spin-flip term due to modulation of the Fe d(xy) and d(x(2) - y(2)) orbital components around the Fermi level under compressive in-plane distortion.

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