A. Shorikov

ABSTRACT The LDA + U + SO method (local electron density approximation + Coulomb correlations taken into account in the static mean field limit + spin-orbit interaction) has been formulated and implemented in computer codes in the temperature Green’s function formalism in the basis of the Wannier functions. A formula for the approximate inclusion of the effect of self-consistency of the electron density on the parameters of the Hamiltonian has been proposed. It has been shown that the results obtained for NiO, GdNi2, Pu, and US by this method are in good agreement with the results obtained by methods with the complete self-consistency of the electron density.

We have performed a qualitative analysis of the band structure of DyNi2B2C using the LDA + U method. The special structure of the antiferromagnetic order has a stabilizing effect on the superconductivity of the Ni 3d xy band which is due to the canceling of four Dy moments nearest to each Ni site, which agrees with the phenomenological theory.

Recently in iron free arsenide compound CaCo(2)As(2) a 7(1)% of vacancies on the Co sites was detected (Quirinale D G et al 2013 Phys. Rev. B 88 174420). Here we report the investigation of electronic structure and magnetic properties of CaCo(1.86)As(2) within the coherent potential approximation (CPA). First, the CPA calculations are performed on the base of the local spin density approximation. Second, the possible role of Coulomb correlations is checked within the CPA scheme developed recently for strongly correlated systems. Then the spin-orbit coupling, which could be essential for Co, is also taken into account within the CPA calculation. The A type antiferromagnetic ground state and the value of magnetic moment obtained within the CPA approximation are in good agreement with experiment.

Density-functional theory is used to calculate unit-cell energies of α-Pu and δ-Pu lattices containing point defects that are manifest in terms of a contaminant He atom. These cell energies are used in the development of a new exp−6 Pu-He interatomic potential. Molecular-dynamics ...

Results of first-principles calculations of the band structure of NaxCoO2 (x=0.33 and 0.61) are presented. In Na0.33CoO2, charge ordering of Co3+-Co4+ ions has been obtained. Ferromagnetic and antiferromagnetic orderings have been considered. Magnitudes of trigonal splitting of the t 2g band of Co and intersite hopping integrals have been determined in the basis of Wannier functions. Magnitudes of the parameter

ABSTRACT The electronic structure of the new superconductor PuCoIn5 has been examined within the LDA+U+SO method taking into account both strong electron correlations and spin-orbit coupling between 5f electrons of an actinide metal. As compared to the characteristics of the known superconductor PuCoGa5, Pu 5f states in PuCoIn5 are more localized but with an intermediate type of coupling between 5f electrons with a strong prevalence of the LS type. However, at a small volume corresponding to the volume of the unit cell of the PuCoGa5 superconductor, the electronic and spectral characteristics of PuCoIn5 are close to the corresponding parameters of PuCoGa5. It has been shown that the occupancy of Co 3d states in PuCoIn5 is close to the previously estimated limiting values providing the optimal doping regime in the electron subsystem of super-conductors of the Pu-115 series.

If electrons are reflected from a ferromagnet, the spin moves depending on the magnetization vector of the ferromagnetic surface. The spin motion, consisting of a precession around the magnetization direction and a rotation into it, is measured and explained in terms of the electronic band structure of the ferromagnet. If applications within a solid-state device are considered, sizeable transverse torques