## Search

Now showing items 1-10 of 16

#### 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 ...

#### 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 ...

#### 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 ...

#### Polarization of supported graphene by slowly moving charges

(Physical Review B: Condensed Matter and Materials Physics, 2008)

We describe the dynamic polarization of graphenes pi electrons by means of the Vlasov equations in the relaxation-time approximation and evaluate the stopping and the image forces on slow ions moving parallel to a supported ...

#### Influence of quantum lattice fluctuations on the stability of large polarons in anisotropic electron-phonon systems

(Physical Review B: Condensed Matter and Materials Physics, 2007)

We discuss the stability of large polarons in anisotropic media taking into account small-polaron narrowing of the electron band. It was shown that electron-phonon interaction may cause an additional anisotropy of the ...

#### Electronic properties of bilayered manganite Ca(2.5)Sr(0.5)GaMn(2)O(8) from first-principles calculations

(Physical Review B: Condensed Matter and Materials Physics, 2008)

By means of first-principles calculations using spin-polarized generalized gradient approximation method and ultrasoft pseudopotentials, the electronic and magnetic structure of the recently synthesized orthorhombic phase ...

#### Structure and electronic properties of Mo(3)Pt, MoPt(2), and MoPt(3): First-principles calculations

(Physical Review B: Condensed Matter and Materials Physics, 2008)

In particular, the enthalpy of formation of the investigated intermetallics is considered and their bonding properties, as obtained from the atoms in molecules theory, are analyzed. The results are discussed in view of the ...