Correlation effects in electronic structure of PuCoGa5

We report on results of the first realistic electronic structure calculations of the Pu-based PuCoGa5 superconductor based on the dynamical mean field theory. We find that dynamical correlations due to the local Coulomb interaction between Pu f-electrons lead to substantial modification of the electronic structure with a narrow peak being formed in vicinity of the Fermi energy, in agreement with the experimental photoemission spectra, and in contrast with the recent calculations within the LDA+U method, where only static electronic correlations have been included. Both Pu and Co contribute in equal footing to the narrow peak on the density of states at the Fermi level, the Co partial density of states being prominently affected by electronic correlations on the Pu sites. The k-resolved spectral density is calculated and the theoretical spectral function resolved extended Van Hove singularity near the Fermi energy. This singularity may lead to enchancement of the magnetic susceptebility and favour d-wave superconductivity

Correlated adatom trimer on metal surface: A continuous time quantum Monte Carlo study

The problem of three interacting Kondo impurities is solved within a numerically exact continuous time quantum Monte Carlo scheme. A suppression of the Kondo resonance by interatomic exchange interactions for different cluster geometries is investigated. It is shown that a drastic difference between the Heisenberg and Ising cases appears for antiferromagnetically coupled adatoms. The effects of magnetic frustrations in the adatom trimer are investigated, and possible connections with available experimental data are discussed.Comment: 4 pages, 4 figure

Renormalized spectral function for Co adatom on the Pt(111) surface

The strong Coulomb correlations effects in the electronic structure of magnetic Co adatom on the Pt(111) surface have been investigated. Using a realistic five d-orbital impurity Anderson model at low temperatures with parameters determined from first-principles calculations we found a striking change of the electronic structure in comparison with the LDA results. The spectral function calculated with full rotationally invariant Coulomb interaction is in good agreement with the quasiparticle region of the STM conductance spectrum. Using the calculated spin-spin correlation functions we have analyzed the formation of the magnetic moments of the Co impurity orbitals.Comment: 4 pages, 4 figure

Local impurity effects in superconducting graphene

We study the effect of impurities in superconducting graphene and discuss their influence on the local electronic properties. In particular, we consider the case of magnetic and non-magnetic impurities being either strongly localized or acting as a potential averaged over one unit cell. The spin dependent local density of states is calculated and possibilities for visualizing impurities by means of scanning tunneling experiments is pointed out. A possibility of identifying magnetic scatters even by non spin-polarized scanning tunneling spectroscopy is explained.Comment: 4 pages, 4 figure

Correlated band theory of spin and orbital contributions to Dzyaloshinskii-Moriya interactions

A new approach for calculations of Dzyaloshinskii-Moriya interactions in molecules and crystals is proposed. It is based on the exact perturbation expansion of total energy of weak ferromagnets in the canting angle with the only assumption of local Hubbard-type interactions. This scheme leads to a simple and transparent analytical expression for Dzyaloshinskii-Moriya vector with a natural separation into spin and orbital contributions. The main problem was transferred to calculations of effective tight-binding parameters in the properly chosen basis including spin-orbit coupling. Test calculations for La$_2$CuO$_4$ give the value of canting angle in a good agreement with experimental data.Comment: 4 pages, 1 figur

Role of direct exchange and Dzyaloshinskii-Moriya interactions in magnetic properties of graphene derivatives: C2_2F and C2_2H

According to the Lieb's theorem the ferromagnetic interaction in graphene-based materials with bipartite lattice is a result of disbalance between the number of sites available for $p_z$ electrons in different sublattices. Here, we report on another mechanism of the ferromagnetism in functionalized graphene that is the direct exchange interaction between spin orbitals. By the example of the single-side semihydrogenated (C$_2$H) and semifluorinated (C$_2$F) graphene we show that such a coupling can partially or even fully compensate antiferromagnetic character of indirect exchange interactions reported earlier [Phys. Rev. B {\bf 88}, 081405(R) (2013)]. As a result, C$_2$H is found to be a two-dimensional material with the isotropic ferromagnetic interaction and negligibly small magnetic anisotropy, which prevents the formation of the long-range magnetic order at finite temperature in accordance with the Mermin-Wagner theorem. This gives a rare example of a system where direct exchange interactions play a crucial role in determining a magnetic structure. In turn, C$_2$F is found to be at the threshold of the antiferromagnetic-ferromagnetic instability, which in combination with the Dzyaloshinskii-Moriya interaction can lead to a skyrmion state.Comment: 10 page

Double Counting in LDA+DMFT - The Example of NiO

An intrinsic issue of the LDA+DMFT approach is the so called double counting of interaction terms. How to choose the double-counting potential in a manner that is both physically sound and consistent is unknown. We have conducted an extensive study of the charge transfer system NiO in the LDA+DMFT framework using quantum Monte Carlo and exact diagonalization as impurity solvers. By explicitly treating the double-counting correction as an adjustable parameter we systematically investigated the effects of different choices for the double counting on the spectral function. Different methods for fixing the double counting can drive the result from Mott insulating to almost metallic. We propose a reasonable scheme for the determination of double-counting corrections for insulating systems.Comment: 7 pages, 6 figure

Continuous Time Quantum Monte Carlo method for fermions

We present numerically exact continuous-time Quantum Monte Carlo algorithm for fermions with a general non-local in space-time interaction. The new determinantal grand-canonical scheme is based on a stochastic series expansion for the partition function in the interaction representation. The method is particularly applicable for multi-band time-dependent correlations since it does not invoke the Hubbard-Stratonovich transformation. The test calculations for exactly solvable models as well results for the Green function and for the time-dependent susceptibility of the multi-band super-symmetric model with a spin-flip interaction are discussed.Comment: 10 pages, 7 Figure

Electronic Structure and Magnetic Properties of Solids

We review basic computational techniques for simulations of various magnetic properties of solids. Several applications to compute magnetic anisotropy energy, spin wave spectra, magnetic susceptibilities and temperature dependent magnetisations for a number of real systems are presented for illustrative purposes.Comment: Review article; To appear in Journal of Computational Crystallograph

First-principles modelling of magnetic excitations in Mn12

We have developed a fully microscopic theory of magnetic properties of the prototype molecular magnet Mn12. First, the intra-molecular magnetic properties have been studied by means of first-principles density functional-based methods, with local correlation effects being taken into account within the local density approximation plus U (LDA+U) approach. Using the magnetic force theorem, we have calculated the interatomic isotropic and anisotropic exchange interactions and full tensors of single-ion anisotropy for each Mn ion. Dzyaloshinskii-Moriya (DM) interaction parameters turned out to be unusually large, reflecting a low symmetry of magnetic pairs in molecules, in comparison with bulk crystals. Based on these results we predict a distortion of ferrimagnetic ordering due to DM interactions. Further, we use an exact diagonalization approach allowing to work with as large Hilbert space dimension as 10^8 without any particular symmetry (the case of the constructed magnetic model). Based on the computational results for the excitation spectrum, we propose a distinct interpretation of the experimental inelastic neutron scattering spectra.Comment: 8 pages, 2 figures. To appear in Physical Review