No abstract available

No abstract available

No abstract available

[en] We have investigated the spontaneous anisotropic magnetostriction of element hcp Gd metal in two different approximations to density functional theory, the local spin density approximation (LSDA) and the so-called LSDA+U. As a rough model for the paramagnetic state with large persisting 4f-moments several static AFM arrangements were used. The obtained value of spontaneous volume magnetostriction is reasonable, but the sign of the anisotropic magnetostriction is different in LSDA and LSDA+U

[en] The compound LaCrSb₃ is a non-collinear ferromagnet with a spin reorientation at T_sr∼95 K. Coexistence of itinerant and localized spins at one and the same Cr site was suggested to explain the experimental findings. Here, arguments against this model are provided on the basis of electronic structure calculations and re-considered experimental information. An alternative model is proposed

[en] The magnetic properties, lattice parameters and formation enthalpies of existing and hypothetical MCo₅ compounds (M=Y, La, Th, Mg, Ca and Sr) are calculated within the framework of density functional theory. In these compounds the magnetocrystalline anisotropy energy is dominated by itinerant Co 3d contributions. Band energy calculations suggest that-within in a rigid band picture-anisotropy energies of comparable size to those of hard magnetic materials containing rare earths could be obtained by hole doping of YCo₅, e.g. by the substitution of Ca or Mg for Y. This idea is confirmed by the presented total energy calculations. However, the calculated enthalpies of formation suggest that CaCo₅ and MgCo₅ could only be prepared by non-equilibrium methods

[en] In a recently presented X-ray magnetic circular dichroism (XMCD) study, the orbital/spin magnetic moment ratio of cobalt impurities inside gold host matrices has been determined and a large enhancement of the orbital moment for Co, compared with other dilute 3d-series metals has been observed. This means that a single cobalt atom deposited into bulk gold has a partially unquenched orbital moment. In the present work, the electronic structure of Co impurities inside gold has been calculated in the framework of local spin density approximation. The orbital and spin magnetic moment have been evaluated using the relativistic version of the full-potential local orbital minimum basis code. In agreement with experimental findings, the orbital moment is enhanced with respect to Co metal. On the other hand, lattice relaxation is found to reduce the orbital moment considerably, whereas the spin moment is less affected