Amorphous metals are interesting candidates for use as H(2) purification membranes and occur in some applications of H(2) storage. We introduce a general strategy combining density functional theory and statistical mechanics for quantitatively predicting the properties of interstitial H in amorphous metals. We systematically investigate H solubility in amorphous Fe(3)B, comparing our results wi...

Hot carriers (HC) generated by surface plasmon polaritons (SPPs) in noble metals are promising for application in optoelectronics, plasmonics and renewable energy. However, existing models fail to explain key quantitative details of SPP-to-HC conversion experiments. Here we develop a quantum mechanical framework and apply first-principles calculations to study the energy distribution and scatte...

The reconstruction mechanism of (001) fcc transition metal surfaces is investigated using a full-potential all-electron electronic structure method together with density-functional theory. Total-energy calculations confirm the experimental finding that a close-packed quasi-hexagonal overlayer reconstruction is possible for the late 5d-metals Ir, Pt, and Au, while it is disfavoured in the isoval...

Spin fluctuations in nearly magnetic metals from ab-initio dynamical spin susceptibility calculations: application to P d and Cr 95 V 5 Abstract We describe our theoretical formalism and computational scheme for making ab-initio calculations of the dynamic paramagnetic spin susceptibilities of metals and alloys at finite temperatures. Its basis is Time-Dependent Density Functional Theory within...

density functional theory calculations were performed to investigate the interactions of nh3 molecules with tio2/mos2 nanocomposites in order to completely exploit the adsorption properties of these nanocomposites. given the need to further comprehend the behavior of the nh3 molecules oriented between the tio2 nanoparticle and mos2 monolayer, we have geometrically optimized the complex systems ...

We present a theoretical study on the response properties to an external electric field of strongly correlated one-dimensional metals. Our investigation is based on the recently developed Bethe ansatz local-density approximation BALDA to the density functional theory formulation of the Hubbard model. This is capable of describing both Luttinger liquid and Mott-insulator correlations. The BALDA ...