Thickness-dependent magnetic structure of ultrathin Fe/Ir(001) films: from spin-spiral states towards ferromagnetic order

We present a detailed study of the ground-state magnetic structure of ultrathin Fe films on the surface of fcc Ir(001). We use the spin-cluster expansion technique in combination with the relativistic disordered local moment scheme to obtain parameters of spin models and then determine the favored magnetic structure of the system by means of a mean field approach and atomistic spin dynamics simulations. For the case of a single monolayer of Fe we find that layer relaxations very strongly influence the ground-state spin configurations, whereas Dzyaloshinskii-Moriya (DM) interactions and biquadratic couplings also have remarkable effects. To characterize the latter effect we introduce and analyze spin collinearity maps of the system. While for two monolayers of Fe we find a single-q spin spiral as ground state due to DM interactions, for the case of four monolayers the system shows a noncollinear spin structure with nonzero net magnetization. These findings are consistent with experimental measurements indicating ferromagnetic order in films of four monolayers and thicker.Comment: 9 pages, 7 figure

Spin-correlations and magnetic structure in an Fe monolayer on 5d transition metal surfaces

We present a detailed first principles study on the magnetic structure of an Fe monolayer on different surfaces of 5d transition metals. We use the spin-cluster expansion technique to obtain parameters of a spin model, and predict the possible magnetic ground state of the studied systems by employing the mean field approach and in certain cases by spin dynamics calculations. We point out that the number of shells considered for the isotropic exchange interactions plays a crucial role in the determination of the magnetic ground state. In the case of Ta substrate we demonstrate that the out-of-plane relaxation of the Fe monolayer causes a transition from ferromagnetic to antiferromagnetic ground state. We examine the relative magnitude of nearest neighbour Dzyaloshinskii-Moriya (D) and isotropic (J) exchange interactions in order to get insight into the nature of magnetic pattern formations. For the Fe/Os(0001) system we calculate a very large D/J ratio, correspondingly, a spin spiral ground state. We find that, mainly through the leading isotropic exchange and Dzyaloshinskii-Moriya interactions, the inward layer relaxation substantially influences the magnetic ordering of the Fe monolayer. For the Fe/Re(0001) system characterized by large antiferromagnetic interactions we also determine the chirality of the $120^{\circ}$ N\'eel-type ground state.Comment: 15 pages, 8 figures, 2 table

Theory of anisotropic Rashba splitting of surface states

We investigate the surface Rashba effect for a surface of reduced in-plane symmetry. Formulating a k.p perturbation theory, we show that the Rashba splitting is anisotropic, in agreement with symmetry-based considerations. We show that the anisotropic Rashba splitting is due to the admixture of bulk states of different symmetry to the surface state, and it cannot be explained within the standard theoretical picture supposing just a normal-to-surface variation of the crystal potential. Performing relativistic ab initio calculations we find a remarkably large Rashba anisotropy for an unreconstructed Au(110) surface that is in the experimentally accessible range.Comment: 4 pages, 5 figure

Exchange interaction between magnetic adatoms on surfaces of noble metals

We present first-principles calculations of the exchange interactions between magnetic impurities deposited on (001), (110), and (111) surfaces of Cu and Au and analyze them, in particular, in the asymptotic regime. For the (110) and the (111) surfaces, we demonstrate that the interaction shows an oscillatory behavior as a function of the distance, R, of the impurities and that the amplitude of the oscillations decays as 1/R(2). Furthermore, the frequency of the oscillations is closely related to the length of the Fermi vector of the surface states existing on these surfaces. Due to the asymmetry of the surface-states dispersion, the frequency of the oscillations becomes also asymmetric on the (110) surfaces, while on the Au(111) surface two distinct frequencies are found in the oscillations as a consequence of the Bychkov-Rashba splitting of the surface states. Remarkably, no long-range oscillations of the exchange interaction are observed for the (001) surfaces where the surface states are unoccupied. When burying the impurities beneath the surface layer, oscillations mediated by the bulk states become visible

Nonunitary triplet pairing in the noncentrosymmetric superconductor LaNiC2

We present a first-principles based semiphenomenological approach to study the superconductivity in the noncentrosymmetric superconductor LaNiC2 with spin–orbit coupling. Based on group theoretical considerations, it was already shown that the breaking of time-reversal symmetry is only compatible with nonunitary triplet pairing states. To investigate the pairing mechanism by which this comes about and the possible role of the lack of inversion symmetry, we have combined the relativistic spin-polarized version of Korringa–Kohn–Rostoker method for the solution of the Dirac–Bogoliubov–de Gennes equations with a semiphenomenological parametrization of the pairing interaction. This made possible to study different orbital specific pairing models in quantitative details. We compare our predictions for the temperature dependence of the specific heat and it is found that it can be described by an interorbital equal-spin pairing on the nickel which breaks the time-reversal symmetry

Higher-order contributions to the Rashba-Bychkov effect with application to Bi/Ag(111) surface alloy

In order to explain the anisotropic Rashba-Bychkov effect observed in several metallic surface-state systems, we use k.p perturbation theory with a simple group-theoretical analysis and construct effective Rashba Hamiltonians for different point groups up to third order in the wavenumber. We perform relativistic ab initio calculations for the Bi/Ag(111) ordered surface alloy and from the calculated splitting of the band dispersion we find evidence of the predicted third-order terms. Furthermore, we derive expressions for the corresponding third-order Rashba parameters to provide a simple explanation to the qualitative difference concerning the Rashba-Bychkov splitting of the surface states at Au(111) and Bi/Ag(111).Comment: 7 pages, 3 figure

Local Charge Excesses in Metallic Alloys: a Local Field Coherent Potential Approximation Theory

Electronic structure calculations performed on very large supercells have shown that the local charge excesses in metallic alloys are related through simple linear relations to the local electrostatic field resulting from distribution of charges in the whole crystal. By including local external fields in the single site Coherent Potential Approximation theory, we develop a novel theoretical scheme in which the local charge excesses for random alloys can be obtained as the responses to local external fields. Our model maintains all the computational advantages of a single site theory but allows for full charge relaxation at the impurity sites. Through applications to CuPd and CuZn alloys, we find that, as a general rule, non linear charge rearrangements occur at the impurity site as a consequence of the complex phenomena related with the electronic screening of the external potential. This nothwithstanding, we observe that linear relations hold between charge excesses and external potentials, in quantitative agreement with the mentioned supercell calculations, and well beyond the limits of linearity for any other site property.Comment: 11 pages, 1 table, 7 figure

Screened Coulomb interactions in metallic alloys: I. Universal screening in the atomic sphere approximation

We have used the locally self-consistent Green's function (LSGF) method in supercell calculations to establish the distribution of the net charges assigned to the atomic spheres of the alloy components in metallic alloys with different compositions and degrees of order. This allows us to determine the Madelung potential energy of a random alloy in the single-site mean field approximation which makes the conventional single-site density-functional- theory coherent potential approximation (SS-DFT-CPA) method practically identical to the supercell LSGF method with a single-site local interaction zone that yields an exact solution of the DFT problem. We demonstrate that the basic mechanism which governs the charge distribution is the screening of the net charges of the alloy components that makes the direct Coulomb interactions short-ranged. In the atomic sphere approximation, this screening appears to be almost independent of the alloy composition, lattice spacing, and crystal structure. A formalism which allows a consistent treatment of the screened Coulomb interactions within the single-site mean-filed approximation is outlined. We also derive the contribution of the screened Coulomb interactions to the S2 formalism and the generalized perturbation method.Comment: 28 pages, 8 figure