Search

X-ray absorption (XAS) and Resonant Inelastic X-ray Scattering (RIXS) spectra of LaPt$_2$Si$_2$ single crystal at the Si L and La N edges are presented. The data are interpreted in terms of density functional theory, showing that the Si spectra can be described in terms of Si $s$ and $d$ local partial density of states (LPDOS), and the La spectra are due to quasi-atomic local $4f$ excitations. Calculations show that Pt $d$-LPDOS dominates the occupied states, and a sharp localized La $f$ state is found in the unoccupied states, in line with the observations.

In this work, we present electronic and magnetic properties of CaMnO3 (CMO) as obtained from ab initio calculations. We identify the preferable magnetic order by means of density functional theory plus Hubbard U calculations and extract the effective exchange parameters (Jij's) using the magnetic force theorem. We find that the effects of geometrical relaxation at the surface as well as the change of crystal field are very strong and are able to influence the lower energy magnetic configuration. In particular, our analysis reveals that the exchange interaction between the Mn atoms belonging to the surface and the subsurface layers is very sensitive to the structural changes. An earlier study [A. Filippetti and W.E. Pickett, Phys. Rev. Lett. 83, 4184 (1999)] suggested that this coupling is ferromagnetic and gives rise to the spin flip process on the surface of CMO. In our work we confirm their finding for an unrelaxed geometry, but once the structural relaxations are taken into account, this exchange coupling changes its sign. Thus, we suggest that the surface of CMO should have the same G-type antiferromagnetic order as in the bulk. Finally, we show that the suggested SF can be induced in the system by introducing an excess of electrons., Comment: 9 pages, 13 figures

Electronic structure calculations obtained with an approach with density functional theory with an enhanced local Coulomb interaction, DFT+$U$, are presented for the relativistic magnetic insulator Sr$_{2}$IrO$_{4}$. The results are in accordance with experiments with a band gap and a small moment anti-ferromagnetic ground state. This solution is thereafter thoroughly analyzed in terms of Landau theory where it is found that the ordered magnetic moments only form a secondary order parameter while the primary order parameter is a higher order magnetic multipole of rank five. It is further observed that the electronic structure in the presence of this order parameter is related to the earlier proposed $j_\mathrm{eff}=1/2$ model, but in contrast to that model the present picture can naturally explain the small magnitude of the ordered magnetic moments.

A systematic search for possible order parameters of the so-called hidden order of URu$_{2}$Si$_{2}$ is conducted. Among the possible candidates that do fulfill the experimental symmetry restrictions on the hidden order parameter, we find one candidate that stand out -- one of the components of a triakontadipole multipole tensor that belongs to the $A_{1u}$ irreducible representation of the point group $D_{4h}$. This solution is characterized by a $\vec{Q}=(0,0,1)$ ordering of the triakontadipoles and has a symmetry that forbids magnetic moments as well as most other multipole ordering on the uranium sites. This hidden order phase is closely related to the the antiferromagnetic phase, which is manifested in the similarities of the geometries of the calculated Fermi surfaces. Finally is is found that this non-magnetic solution allows for another secondary superimposed order parameter that belong to $B_{2u}$, which gives rise to an anisotropic in-plane susceptibility without breaking the tetragonal crystal symmetry., Comment: 10 pages with 1 figure

An antiferro-magnetic (AF) low moment solution, 0.4 $\mu_\mathrm{B}$/Fe, is found in the case of LaOFeAs for an intermediately strong Coulomb interaction $U$ of 2.5--3.0 eV. This solution is stabilized over a large moment solution due to the gain in exchange energy in the formation of large multipoles of the spin magnetization density. The multipoles are of rank four and can be understand as a kind of spin-orbital ordering. Parallels can be drawn to the stabilization of the AF order in e.g. CaCuO$_2$., Comment: 4 pages with 4 figures

A broken symmetry ground state without any magnetic moments has been calculated by means of local-density-approximation to density functional theory plus a local exchange term, the so-called LDA+$U$ approach, for URu$_{2}$Si$_{2}$. The solution is analysed in terms of a multipole tensor expansion of the itinerant density matrix and is found to be a non-trivial magnetic multipole. Analysis and further calculations show that this type of multipole enters naturally in time reversal breaking in presence of large effective spin-orbit coupling and co-exists with magnetic moments for most magnetic actinides, Comment: 5 pages, 3 figures

The magnetic structures of small clusters of Fe, Mn, and Cr supported on a Cu(111) surface have been studied with non-collinear first principles theory. Different geometries such as triangles, pyramids and wires are considered and the cluster sizes have been varied between two to ten atoms. The calculations have been performed using a real space linear muffin-tin orbital method. The Fe clusters are found to order ferromagnetically regardless of the cluster geometry. For Mn and Cr clusters, antiferromagnetic exchange interactions between nearest-neighbours are found to cause collinear antiferromagnetic ordering when the geometry allows it. If the antiferromagnetism is frustrated by the cluster geometry non-collinear ordering is found. A comparison between the calculated structures and ground states obtained from simplified Heisenberg Hamiltonians show that the exchange interaction varies for different atoms in the clusters as a result of the different local structure., Comment: 8 pages, 6 figures

It is demonstrated that the magnetic interactions can be drastically different for nano-sized systems compared to those of bulk or surfaces. Using a real-space formalism we have developed a method to calculate non-collinear magnetization structures and hence exchange interactions. Our results for magnetic clusters supported on a Cu(111) surface show that the magnetic ordering as a rule is non-collinear and can not always be described using a simple Heisenberg Hamiltonian. We suggest that ab initio calculations allowing for non-collinear coupling between atomic spins is the best tool for analyzing nano-sized magnets., Comment: 4 pages, 4 figures

A mechanism is proposed for manipulating the magnetic state of a helical spin density wave using a current. In this paper, we show that a current through a bulk system with a helical spin density wave induces a spin transfer torque, giving rise to a rotation of the order parameter.The use of spin transfer torque to manipulate the magnetization in bulk systems does not suffer from the obstacles seen for magnetization reversal using interface spin transfer torque in multilayered systems. We demonstrate the effect by a quantitative calculation of the current induced magnetization dynamics of Erbium. Finally we propose a setup for experimental verification., Comment: In the previous version of this paper was a small numerical mistake made when evaluating equation 3 and 9. The number of digits given in the calculation of the torque current tensor is reduced to better represent the accuracy of the calculation. A slightly modified paper have been published in Phys. Rev. Lett. 96, 256601 (2006) 4 pages 3 figures