Publications by Year: 2006

Lounis S, Mavropoulos P, Dederichs PH, Blügel S. Surface-state scattering by adatoms on noble metals: Ab initio calculations using the Korringa-Kohn-Rostoker Green function method. PHYSICAL REVIEW B. 2006;73:195421.Abstract
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 develop below the bottom of the surface-state band for both spin channels. In the case of adatoms, these states have been found very recently in scanning tunneling spectroscopy experiments for the Cu(111) and Ag(111) surfaces. Motivated by these experiments, we carried out a systematic theoretical investigation of the electronic structure of these surface states in the presence of magnetic and nonmagnetic atoms on Cu(111). We found that Ca and all 3d adatoms lead to a split-off state at the bottom of the surface band which is, however, not seen for the sp elements Ga and Ge. The situation is completely reversed if the impurities are embedded in the surface: Ga and Ge are able to produce a split-off state whereas the 3d impurities are not. The resonance arises from the s state of the impurities and is explained in terms of strength and the interaction nature (attraction or repulsion) of the perturbing potential.
Galanakis I, Mavropoulos P, Dederichs PH. Electronic structure and Slater-Pauling behaviour in half-metallic Heusler alloys calculated from first principles. JOURNAL OF PHYSICS D-APPLIED PHYSICS. 2006;39:765-775.Abstract
Intermetallic Heusler alloys are amongst the most attractive half-metallic systems due to their high Curie temperatures and their structural similarity to binary semiconductors. In this review we present all overview of the basic electronic and magnetic properties of both Heusler families: the so-called half-Heusler alloys like NiMnSb and the full-Heusler alloys like Co2MnGe. Ab initio results suggest that both the electronic and magnetic properties ill these compounds are intrinsically related to the appearance of the minority-spin gap. The total spin magnetic moment M-t scales linearly with the number of the valence electrons Z(t), such that M-t = Z(t) - 24 for the full-Heusler and M-t = Z(t) - 18 for the half-Heusler alloys, thus opening the way to engineer new half-metallic alloys with the desired magnetic properties.
Lezaic M, Mavropoulos P, Bihlmayer G, Blugel S. Scanning tunnelling microscopy of surfaces of half-metals: an ab-initio study on NiMnSb(001). JOURNAL OF PHYSICS D-APPLIED PHYSICS. 2006;39:797-802.Abstract
We present a first-principles Study of the unreconstructed (001) surfaces of the half-metallic ferromagnet NiMnSb. Both terminations (MnSb and Ni) are considered. We find that half-metallicity is lost at the surfaces. After a discussion of the geometric relaxations and the spin-polarized surface band structure, we focus on topography images which are expected to be found with spin-polarized scanning tunnelling microscopy. For the MnSb-terrninated surface we find that only the Sb atoms are visible, reflecting a geometric buckling caused by relaxations. For the Ni-terminated surface we find a strong contrast between the images of forward and reverse tip-sample-bias of 0.5 eV, as well as a stripe-like image for reverse bias. We interpret these findings in terms of highly directional Surface states which are formed in the spin-down gap region.
Mavropoulos P, Lounis S, Zeller R, Blugel S. Fe clusters on Ni and Cu: size and shape dependence of the spin moment. APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING. 2006;82:103-107.Abstract
We present ab-initio calculations of the electronic structure of small Fe clusters (1-9 atoms) on Ni( 001), Ni( 111), Cu( 001) and Cu( 111) surfaces. Our focus is on the spin moments and their dependence on cluster size and shape. We derive a simple quantitative rule that relates the moment of each Fe atom linearly to its coordination number. Thus, for an arbitrary Fe cluster the spin moment of the cluster and of the individual Fe atoms can be readily found if the positions of the atoms are known.
Moras P, Ferrari L, Spezzani C, Gardonio S, Lezaic M, Mavropoulos P, Blügel S, Carbone C. Probing quasiparticle states bound by disparate periodic potentials. PHYSICAL REVIEW LETTERS. 2006;97:206802.Abstract
Thin films of Ag(111) with two-dimensional crystallinity of large lateral coherence grow on Ge(111), free of in-plane registry with the underlying substrate. Ag s-p electrons forming two-dimensional quantum well states scatter coherently at the buried interface potential, resulting in an unexpected set of new quasiparticle states, as observed by angle-resolved photoemission. These new features originate from interactions among Ag quantum well bands, gaining a momentum equivalent to a reciprocal vector of the substrate lattice.
Lezaic M, Mavropoulos P, Enkovaara J, Bihlmayer G, Blügel S. Thermal collapse of spin polarization in half-metallic ferromagnets. PHYSICAL REVIEW LETTERS. 2006;97:026404.Abstract
We propose two novel approaches to study the temperature dependence of the magnetization and the spin polarization at the Fermi level in magnetic compounds, and apply them to half-metallic ferromagnets. We reveal a new mechanism, where the hybridization of states forming the half-metallic gap depends on thermal spin fluctuations and the polarization can drop abruptly at temperatures much lower than the Curie point. We verify this for NiMnSb by ab initio calculations. The thermal properties are studied by mapping ab initio results to an extended Heisenberg model which includes longitudinal fluctuations and is solved by a Monte Carlo method.
Chioncel L, Mavropoulos P, Lezaic M, Blügel S, Arrigoni E, Katsnelson MI, Lichtenstein AI. Half-metallic ferromagnetism induced by dynamic electron correlations in VAs. PHYSICAL REVIEW LETTERS. 2006;96:197203.Abstract
The electronic structure of the VAs compound in the zinc-blende structure is investigated using a combined density-functional and dynamical mean-field theory approach. Contrary to predictions of a ferromagnetic semiconducting ground state obtained by density-functional calculations, dynamical correlations induce a closing of the gap and produce a half-metallic ferromagnetic state. These results emphasize the importance of dynamic correlations in materials suitable for spintronics.