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Now showing items 1-10 of 31

#### Nitrogen fixation at passivated Fe nanoclusters supported by an oxide surface: Identification of viable reaction routes using density functional calculations

(Physical Review B: Condensed Matter and Materials Physics, 2009)

Using density-functional calculations, we investigate the possibility of ammonia synthesis at supported Fe nanoclusters along catalytic routes closely resembling those in biological nitrogen fixation. To achieve similar ...

#### Electronic properties of the partially hydrogenated armchair carbon nanotubes

(Physical Review B: Condensed Matter and Materials Physics, 2011)

By means of pseudopotential calculations based on density functional theory (DFT) we studied the effect of hydrogenation on electronic properties of armchair single-wall carbon nanotubes. The calculations demonstrate strong ...

#### Theoretical model for Rashba spin-orbit interaction in d electrons

(Physical Review B: Condensed Matter and Materials Physics, 2014)

We show that the Rashba spin-orbit interaction in d electron solids, which originates from the broken inversion symmetry at surfaces or interfaces, is strongly dependent on the orbital characters of the bands involved. ...

#### Nonlinear localized flat-band modes with spin-orbit coupling

(Physical Review B: Condensed Matter and Materials Physics, 2016)

We report the coexistence and properties of stable compact localized states (CLSs) and discrete solitons (DSs) for nonlinear spinor waves on a flat-band network with spin-orbit coupling (SOC). The system can be implemented ...

#### Kondo insulator description of spin state transition in FeSb2

(Physical Review B: Condensed Matter and Materials Physics, 2005)

The thermal expansion and heat capacity of FeSb2 at ambient pressure agrees with a picture of a temperature induced spin state transition within the Fe t(2g) multiplet. However, high pressure powder diffraction data show ...

#### Experimental evidence of the superfocusing effect for axially channeled MeV protons

(Physical Review B: Condensed Matter and Materials Physics, 2016)

Sub-Angstrom focusing of megaelectronvolt (MeV) ions within axial channels was predicted over 10 years ago, but evidence proved elusive. We present experimental angular distributions of axially channeled MeV protons in a ...

#### Dynamic polarization of graphene by moving external charges: Random phase approximation

(Physical Review B: Condensed Matter and Materials Physics, 2009)

We evaluate the stopping and image forces on a charged particle moving parallel to a doped sheet of graphene by using the dielectric-response formalism for graphenes pi-electron bands in the random phase approximation ...

#### Modulation instability in two-dimensional nonlinear Schrodinger lattice models with dispersion and long-range interactions

(Physical Review B: Condensed Matter and Materials Physics, 2003)

The problem of modulation instability of continuous wave and array soliton solutions within the framework of a two-dimensional continuum-discrete nonlinear Schrodinger lattice model, which accounts for dispersion and ...

#### Atomic structure and spin magnetism of self-assembled Co nanowires on Pt(332)

(Physical Review B: Condensed Matter and Materials Physics, 2006)

Atomic structure and magnetic properties of monatomic cobalt wires self-assembled on a stepped Pt surface are studied using density-functional theory. Nucleation sites and the early stages of wire growth are obtained by ...

#### Dimensional mismatch of the electron-phonon system and large polaron stability

(Physical Review B: Condensed Matter and Materials Physics, 2005)

We consider the scaling arguments in the adiabatic limit for materials in which one-dimensional (1D) electronic behavior is influenced by a higher-dimensional vibrational system. The system under consideration consists of ...