Magdalena Birowska

Mechanical, electrical, and magnetic properties of functionalized carbon nanotubes

We present exemplary results of extensive studies of mechanical, electric, and magnetic properties of functionalized carbon nanotubes (CNTs). Our studies are based on the ab initio calculations in the framework of the density functional theory (DFT). We have performed calculations for various metallic and semiconductor single wall CNTs, functionalized with simple organic molecules such as OH, COOH, NHn, CHn. We discuss here the stability of the functionalized CNTs and their elastic moduli and demonstrate their importance for design of novel composite materials.

Energetic, electronic, and magnetic properties of Mn pairs on reconstructed (001) GaAs surfaces

We study energetic, magnetic, and electronic properties of diluted substitutional Mn-pairs on the reconstructed

Ab-initio study of structural, mechanical and electronic properties of functionalized carbon nanotubes

(001)

Mechanical, electronic, and transport properties of functionalized graphene monolayers from ab initio studies

GaAs surfaces. The studies are based on first-principles calculations in the framework of the density functional theory. We demonstrate that the stability of the systems strongly depends on the position, orientation, and the distance between the Mn-atoms constituting the pair. Independently of the considered surface reconstruction pattern, the Mn-pairs with Mn-atoms being the nearest neighbors (NN) on cationic sublattice turn out to be energetically more favorable than the pairs with the larger distance between the Mn-atoms. However, the preferential build-up orientation of the Mn-NN-pair depends on the surface reconstruction and is parallel either to

Van Der Waals Density Functionals for Graphene Layers and Graphite

[110]

Mechanical and electrical properties of carbon nanotubes and graphene layers functionalized with amines

or

Ab Initio Study of Functionalized Carbon Nanotubes

[1\bar{1}0]

Structural and Electronic Properties of Functionalized Graphene

crystallographic direction. We reveal also the mechanisms of the magnetic ordering of Mn-NN-pairs. The Mn-NN-pairs along the

Nematicity of correlated systems driven by anisotropic chemical phase separation.

[110]

Ferromagnetism and anisotropic spinodal phase separation: (In,Fe)As vs. (Ga,Mn)As

crystallographic direction exhibit always ferromagnetic alignment of Mn spins, whereas the spins in the Mn-NN-pairs along