arXiv subjects

I. Mertig

Publications and source records attributed to I. Mertig.

39 records · Page 3Linked to original sources

arXiv2008

Manipulating magnetism and conductance of an adatom-molecule junction on metal surfaces: ab initio study

The state of the art ab initio calculations reveal the effect of a scanning tunnelling microscopy tip on magnetic properties and conductance of a benzene-adatom sandwich on Cu(001). We concentrate on a benzene-Co system interacting with a Cr tip. Our studies give a clear evidence that magnetism and conductance in molecule-adatom junctions can be tailored by the STM tip. Varying the tip-substrate distance the magnetic moment of the Co adatom can be switched on/off. The interplay between spin-polarized electron transport through the junction and its magnetic properties is demonstrated. A spin-filter effect in the junction is predicted.

cond-mat.mtrl-sci↗

arXiv2008

Effect of the surface polarization in polar perovskites studied from first principles

The (001) surfaces of polar perovskites BaTiO$_3$ and PbTiO$_3$ have been studied from first principles at T=0 K. For both cases of polarization, the most stable TiO-terminated interfaces show intrinsic ferroelectricity. In the topmost layer, where the O atoms are $>$0.1 Åabove Ti, this leads to metallic instead of the insulating behavior of the electronic states that may have important implications for multiferroic tunneling junctions.

cond-mat.mtrl-sci↗

arXiv2001

Evolution of Co/Cu multilayer conductivity during growth: ab intio study

We present ab-initio calculations for the in plane conductivity of Co/Cu multilayer slabs. The electronic structure of the multilayer slabs is calculated by means of density functional theory within a screened KKR scheme. Transport properties are described using the Boltzmann equation in relaxation time approximation. We study the change of the conductivity during growth of the multilayer, and we can reproduce the anomalous, non Ohmic, behavior observed experimentally in several multilayer systems. Our results show that this behavior can be explained in terms of the electronic structure of the slab only. No extra assumption for the scattering at the interfaces is necessary. The connection of electronic structure and conductivity during layer-by-layer growth is elucidated by analyzing the layer-projected conductivities.

cond-mat.mtrl-sci↗