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Quantum well states and amplified spin-dependent Friedel oscillations in thin films
Mohammed Bouhassoune, Bernd Zimmermann, Phivos Mavropoulos +4
Electrons mediate many of the interactions between atoms in a solid. Their propagation in a material determines its thermal, electrical, optical, magnetic and transport properties.…
Mapping the magnetic exchange interactions from first principles: Anisotropy anomaly and application to Fe, Ni, and Co
Samir Lounis, Peter H. Dederichs
Mapping the magnetic exchange interactions from model Hamiltonian to density functional theory is a crucial step in multi-scale modeling calculations. Considering the usual magneti…
A polarizable interatomic force field for TiO parameterized using density functional theory
X. J. Han, L. Bergqvist, P. H. Dederichs +4
We report a classical interatomic force field for TiO, which has been parameterized using density functional theory forces, energies, and stresses in the rutile crystal structu…
Changing the Magnetic Configurations of Nanoclusters Atom-by-Atom
Samir Lounis, Phivos Mavropoulos, Rudolf Zeller +2
The Korringa-Kohn-Rostoker Green (KKR) function method for non-collinear magnetic structures was applied on Mn and Cr ad-clusters deposited on the Ni(111) surface. By considering v…
Non-collinear magnetism of Cr nanostructures on Fe/Cu(001): first--principles and experimental investigations
Samir Lounis, Matthias Reif, Phivos Mavropoulos +5
A combined experimental, using X-ray Magnetic Circular Dichroism and theoretical investigation, using full-potential Korringa-Kohn-Rostoker (KKR) Green function method, is carried…
Surface state scattering by adatoms on noble metals
Samir Lounis, Phivos Mavropoulos, Peter H. Dederichs +1
When surface state electrons scatter at perturbations, such as magnetic or nonmagnetic adatoms or clusters on surfaces, an electronic resonance, localized at the adatom site, can d…
Introduction to half-metallic Heusler alloys: Electronic Structure and Magnetic Properties
I. Galanakis, Ph. Mavropoulos, P. H. Dederichs
Intermetallic Heusler alloys are amongst the most attractive half-metallic systems due to the high Curie temperatures and the structural similarity to the binary semiconductors. In…
Non-collinear Korringa-Kohn-Rostoker Green function method: Application to 3d nanostructures on Ni(001)
S. Lounis, Ph. Mavropoulos, P. H. Dederichs +1
Magnetic nanostructures on non-magnetic or magnetic substrates have attracted strong attention due to the development of new experimental methods with atomic resolution. Motivated…
Low temperature ferromagnetism in (Ga, Mn)N
K. Sato, W. Schweika, P. H. Dederichs +1
The magnetic properties of dilute magnetic semiconductors (DMS) are calculated from first-principles by mapping the ab initio results on a classical Heisenberg model. It is found t…
Half-metallicity and Slater-Pauling behavior in the ferromagnetic Heusler alloys
I. Galanakis, P. H. Dederichs
Introductory chapter for the book "Halfmetallic Alloys - Fundamentals and Applications" to be published in the series Springer Lecture Notes on Physics, P. H. Dederichs and I. Gala…
Vacancy complexes with oversized impurities in Si and Ge
H. Hoehler, N. Atodiresei, K. Schroeder +2
In this paper we examine the electronic and geometrical structure of impurity-vacancy complexes in Si and Ge. Already Watkins suggested that in Si the pairing of Sn with the vacanc…
Cd-vacancy and Cd-interstitial complexes in Si and Ge
H. Hoehler, N. Atodiresei, K. Schroeder +2
The electrical field gradient (EFG), measured e.g. in perturbed angular correlation (PAC) experiments, gives particularly useful information about the interaction of probe atoms li…
Multilayers of Zinc-Blende Half-Metals with Semiconductors
Ph. Mavropoulos, I. Galanakis, P. H. Dederichs
We report on first-principles calculations of multilayers of zinc-blende half-metallic ferromagnets CrAs and CrSb with III-V and II-VI semiconductors, in the [001] orientation. We…
The effect of the spin-orbit interaction on the band gap of half-metals
Ph. Mavropoulos, K. Sato, R. Zeller +3
The spin-orbit interaction can cause a nonvanishing density of states (DOS) within the minority-spin band gap of half-metals around the Fermi level. We examine the magnitude of the…
Ballistic Spin Injection from Fe into ZnSe and GaAs with a (001), (111), and (110) orientation
O. Wunnicke, Ph. Mavropoulos, R. Zeller +1
We present first-principles calculations of ballistic spin injection in Fe/GaAs and Fe/ZnSe junctions with orientation (001), (111), and (110). We find that the symmetry mismatch o…
A KKR Green function formalism for ballistic transport
Ph. Mavropoulos, N. Papanikolaou, P. H. Dederichs
We develop a method for the calculation of ballistic transport from first principles. The multiple scattering screened Korringa-Kohn-Rostoker (KKR) method is combined with a Green'…
Half-metallic Zinc-blende Compounds
Ph. Mavropoulos, I. Galanakis, P. H. Dederichs
We report first-principles calculations of zinc-blende half-metals, identifying systems for epitaxial growth with semiconductors, and present calculations for CrAs/GaAs multilayers…
Spin Injection: Interface Resistance in Fe/Semiconductor Junctions Calculated from First Principles
Olaf Wunnicke, Phivos Mavropoulos, Peter H. Dederichs
We calculate the current spin polarisation and the interface resistance of Fe/GaAs and Fe/ZnSe (001) spin injection junctions from first principles, including also the possibility…