Bauer DSG, Mavropoulos P, Lounis S, Blügel S.

Thermally activated magnetization reversal in monatomic magnetic chains on surfaces studied by classical atomistic spin-dynamics simulations. JOURNAL OF PHYSICS-CONDENSED MATTER. 2011;23:394204.

AbstractWe analyse the spontaneous magnetization reversal of supported monatomic chains of finite length due to thermal fluctuations via atomistic spin-dynamics simulations. Our approach is based on the integration of the Landau-Lifshitz equation of motion of a classical spin Hamiltonian in the presence of stochastic forces. The associated magnetization lifetime is found to obey an Arrhenius law with an activation barrier equal to the domain wall energy in the chain. For chains longer than one domain wall width, the reversal is initiated by nucleation of a reversed magnetization domain primarily at the chain edge followed by a subsequent propagation of the domain wall to the other edge in a random-walk fashion. This results in a linear dependence of the lifetime on the chain length, if the magnetization correlation length is not exceeded. We studied chains of uniaxial and triaxial anisotropy and found that a triaxial anisotropy leads to a reduction of the magnetization lifetime due to a higher reversal attempt rate, even though the activation barrier is not changed.

Slipukhina I, Mavropoulos P, Blügel S, Lezaic M.

Ferromagnetic Spin Coupling of 2p Impurities in Band Insulators Stabilized by an Intersite Coulomb Interaction: Nitrogen-Doped MgO. PHYSICAL REVIEW LETTERS. 2011;107:137203.

AbstractFor a nitrogen dimer in insulating MgO, a ferromagnetic coupling between spin-polarized 2p holes is revealed by calculations based on the density functional theory amended by an on-site Coulomb interaction and corroborated by the Hubbard model. It is shown that the ferromagnetic coupling is facilitated by a T-shaped orbital arrangement of the 2p holes, which is in its turn controlled by an intersite Coulomb interaction due to the directionality of the p orbitals. We thus conjecture that this interaction is an important ingredient of ferromagnetism in band insulators with 2p dopants.

Sandratskii LM, Mavropoulos P.

Magnetic excitations and femtomagnetism of FeRh: A first-principles study. PHYSICAL REVIEW B. 2011;83:174408.

AbstractThe paper is partly motivated by recent pump-probe experiments with ultrashort laser pulses on antiferromagnetic FeRh that have shown the generation of magnetization within a subpicosecond time scale. On the other hand, the physical mechanism of the thermal antiferromagnetic-ferromagnetic (AFM-FM) phase transition in FeRh, known for many decades, remains a topic of controversial discussions. The selection of the magnetic degrees of freedom as well as the treatment of the magnetic excited states differ strongly in recent models by different authors. We report a density functional theory (DFT) investigation of FeRh. For the study of excited states, DFT calculations with constraints imposed on the directions and values of the atomic moments are employed. We show that the formation of the Rh moment as a consequence of the AFM-FM phase transition cannot be described within the Stoner picture. Instead, an implicit spin splitting of the Rh states takes place in the AFM phase, resulting in the intra-atomic spin polarization of the Rh atoms. This property is a consequence of the strong hybridization between Rh and Fe states. The Fe-Rh hybridization is an important factor in the physics of FeRh. We demonstrate that the ferromagnetic Fe-Rh exchange interaction is robust with respect to the crystal volume variation, whereas the antiferromagnetic Fe-Fe exchange interaction is strongly volume dependent. These different volume dependencies of the competing exchange interactions lead to their strong compensation at certain crystal volume. We perform Monte Carlo simulations and show that the calculated thermodynamics depends on the way the magnetic degrees of freedom are selected. We argue that the excited states resulting from the variation of the value of the Rh moment treated as degree of freedom are important for both the equilibrium thermodynamics of FeRh and the femtomagnetic phenomena in this system. We also study the spin mixing caused by spin-orbit coupling. The obtained value of the Elliott-Yafet spin-mixing parameter is comparable with earlier calculations for the ferromagnetic 3d metals. We draw the conclusion that the Elliott-Yafet mechanism of the angular-momentum transfer between electrons and lattice plays an important role in the femtomagnetic properties of FeRh.

Lezaic M, Mavropoulos P, Blügel S, Ebert H.

Complex magnetic behavior and high spin polarization in Fe3-xMnxSi alloys. PHYSICAL REVIEW B. 2011;83:094434.

AbstractFe3Si is a ferromagnetic material with possible applications in magnetic tunnel junctions. When doped with Mn, the material shows a complex magnetic behavior, as suggested by older experiments. We employed the Korringa-Kohn-Rostoker Green-function method within density-functional theory in order to study the alloy Fe3-xMnxSi, with 0 <= x <= 1. Chemical disorder is described within the coherent potential approximation. In agreement with experiment, we find that the Mn atoms align ferromagnetically to the Fe atoms, and that the magnetization and Curie temperature drop with increasing Mn concentration x. The calculated spin polarization P at the Fermi level varies strongly with x, from P = -0.3 at x = 0 (ordered Fe3Si) through P = 0 at x = 0.28, to P = +1 for x > 0.75; i.e., at high Mn concentrations the system is half metallic. We discuss the origin of the trends of magnetic moments, exchange interactions, Curie temperature, and the spin polarization.

Meier F, Lounis S, Wiebe J, Zhou L, Heers S, Mavropoulos P, Dederichs PH, Blügel S, Wiesendanger R.

Spin polarization of platinum (111) induced by the proximity to cobalt nanostripes. PHYSICAL REVIEW B. 2011;83:075407.

AbstractWe measured a spin polarization above a Pt(111) surface in the vicinity of a Co nanostripe by spin-polarized scanning tunneling spectroscopy. The spin polarization exponentially decays away from the Pt-Co interface and is detectable at distances larger than 1 nm. By performing self-consistent ab initio calculations of the electronic structure for a related model system we reveal the interplay between the induced magnetic moments within the Pt surface and the spin-resolved electronic density of states above the surface.