Coulomb repulsion and correlation strength in LaFeAsO from density functional and dynamical mean-field theories.

The LDA+DMFT (local density approximation combined with dynamical mean-field theory) computation scheme has been used to calculate spectral properties of LaFeAsO-the parent compound of the new high-T(c) iron oxypnictides. The average Coulomb repulsion [Formula: see text] and Hund's exchange J parameters for iron 3d electrons were calculated using the first-principles constrained density functional theory scheme in the Wannier functions formalism. Resulting values strongly depend on the number of states taken into account in the calculations: when the full set of O-2p, As-4p and Fe-3d orbitals and the corresponding bands are included, the interaction parameters [Formula: see text] eV and J = 0.8 eV are obtained. In contrast, when the basis set is restricted to the Fe-3d orbitals and bands only, the calculation gives much smaller values of [Formula: see text] eV, J = 0.5 eV. Nevertheless, DMFT calculations with both parameter sets and the corresponding basis sets result in a weakly correlated electronic structure that is in agreement with the experimental x-ray and photoemission spectra.

A band structure analysis of the coexistence of superconductivity and magnetism in (Ho,Dy)Ni(2)B(2)C.

The phenomenological theory of complex interplay of superconductivity and magnetism in Ho(1-x)Dy(x)Ni(2)B(2)C by Doh et al (1999 Phys. Rev. Lett. 83 5350) is based on the multi-band picture with at least one band which is strongly dominated by Ni 3d-electron orbitals. These orbitals are insensitive to the antiferromagnetic order of the (Ho, Dy) 4f-electrons, found in these alloys. In the present study we show by detailed analysis of the band structure that indeed such a band can be identified. This provides a microscopic justification of the basic idea underlying the phenomenological discussion.

Investigation of electronic structure and magnetic properties of CaCo1.86As2 within the CPA method.

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.

Mechanism of magnetic moment collapse under pressure in ferropericlase.

We propose a new scenario for the magnetic collapse under pressure in ferropericlase (FP) (Fe(1/4)Mg(3/4))O without the presence of intermediate spin state, which contradicts the mechanism proposed in (2013 Phys. Rev. B 87 165113). This scenario is supported by results of combined local density approximation + dynamical mean-field theory method calculations for the paramagnetic phase at ambient and high pressures. At ambient pressure, calculation gave (Fe(1/4)Mg(3/4))O as an insulator with Fe 3d-shell in high-spin state. Experimentally observed high-spin to low-spin state transition of the Fe(2+) ion in the pressure range of 35-75 GPa is successfully reproduced in our calculations. The spin crossover is characterized by coexistence of Fe(2+) ions in high and low spin state but intermediate spin state is absent in the whole pressure range. Moreover, the probability of Fe ion d(7) onfiguration with S = 1 grows with pressure due to shortening of metal-oxygen distance. Also, no metal-insulator transition was obtained up to the pressure 140 GPa in agreement with experiment.

Electronic structure and magnetic state of transuranium metals under pressure.

The electronic structures of bcc Np, fcc Pu, Am, and Cm pure metals under pressure have been investigated employing the LDA + U method with spin-orbit coupling (LDA + U + SO). The magnetic state of the actinide ions was analyzed in both LS and jj coupling schemes to reveal the applicability of corresponding coupling bases. It was demonstrated that whereas Pu and Am are well described within the jj coupling scheme, Np and Cm can be described appropriately neither in a {mσ}, nor in a {jmj} basis, due to intermediate coupling scheme realization in these metals that requires some finer treatment. The LDA + U + SO results for the considered transuranium metals reveal band broadening and gradual 5f electron delocalization under pressure.

First-order transition between a small gap semiconductor and a ferromagnetic metal in the isoelectronic alloy FeSi1-xGex.

The contrasting ground states of isoelectronic, isostructural FeSi and FeGe are explained within an extended local density approximation scheme (LDA+U) by an appropriate choice of the Coulomb repulsion U on the Fe sites. A minimal two-band model with interband interactions leads to a phase diagram for the alloys FeSi1-xGex. A mean field approximation gives a first-order transition between a small gap semiconductor and a ferromagnetic metal as a function of magnetic field, temperature, and concentration x. Unusually the transition from metal to insulator is driven by broadening, not narrowing, the bands and it is the metallic state that shows magnetic order.