Adsorption of Ag, Au, Cu, and Ni on MoS: theory and experiment.

Here, we present results of a computational and experimental study of adsorption of various metals on MoS. In particular, we analyzed the binding mechanism of four metallic elements (Ag, Au, Cu, Ni) on MoS. Among these elements, Ni exhibits the strongest binding and lowest mobility on the surface of MoS.

Electronic, magnetic, and structural properties of NiFeMnAl.

Half-metallic Heusler compounds have been extensively studied in the recent years, both experimentally and theoretically, for potential applications in spin-based electronics. Here, we present the results of a combined theoretical and experimental study of the quaternary Heusler compound NiFeMnAl. Our calculations indicate that this material is half-metallic in the ground state and maintains its half-metallic electronic structure under a considerable range of external hydrostatic pressure and biaxial strain.

First principles study of nearly strain-free Ni/WSeand Ni/MoSinterfaces.

Metal/transition metal dichalcogenide interfaces are the subject of active research, in part because they provide various possibilities for interplay of electronic and magnetic properties with potential device applications. Here, we present results of our first principles calculations of nearly strain-free Ni/WSeand Ni/MoSinterfaces in thin-film geometry. It is shown that while both the WSeand MoSlayers adjacent to Ni undergo metallic transition, the layers farther from the interface remain semiconducting.

Perpendicular magnetic anisotropy in half-metallic thin-film CoCrAl.

Magnetocrystalline anisotropy (MCA) is one of the key parameters investigated in spin-based electronics (spintronics), e.g. for memory applications.

Half-metallicity in CrAl-terminated CoCrAl thin film.

Half-metals with high Curie temperature are ideal candidates for applications in spin-based electronics-an emerging technology utilizing a spin degree of freedom in electronic devices. Many half-metallic materials have been predicted theoretically, and some have been confirmed experimentally. At the same time, in thin-film geometry the electronic structure of these materials may change due to the potential presence of surface/interface states.