Scanning tunneling microscopy of surfaces of half-metals: an ab-initio study on NiMnSb(001)

We present a first-principles study of the unreconstructed (001) surfaces of the half-metallic ferromagnet NiMnSb. Both terminations (MnSb and Ni) are considered. We find that half-metallicity is lost at the surfaces. After a discussion of the geometric relaxations and the spin-polarized surface band structure, we focus on topography images which are expected to be found with spin-polarized scanning tunneling microscopy. For the MnSb-terminated surface we find that only the Sb atoms are visible, reflecting a geometric buckling caused by relaxations. For the Ni-terminated surface we find a strong contrast between the images of forward and reverse tip-sample-bias of 0.5 eV, as well as a stripe-like image for reverse bias. We interpret these findings in terms of highly directional surface states which are formed in the spin-down gap region.Comment: Submitted to J. Phys. D: Appl. Phy

Oxygen-enabled control of Dzyaloshinskii-Moriya Interaction in ultra-thin magnetic films

The search for chiral magnetic textures in systems lacking spatial inversion symmetry has attracted a massive amount of interest in the recent years with the real space observation of novel exotic magnetic phases such as skyrmions lattices, but also domain walls and spin spirals with a defined chirality. The electrical control of these textures offers thrilling perspectives in terms of fast and robust ultrahigh density data manipulation. A powerful ingredient commonly used to stabilize chiral magnetic states is the so-called Dzyaloshinskii-Moriya interaction (DMI) arising from spin-orbit coupling in inversion asymmetric magnets. Such a large antisymmetric exchange has been obtained at interfaces between heavy metals and transition metal ferromagnets, resulting in spin spirals and nanoskyrmion lattices. Here, using relativistic first-principles calculations, we demonstrate that the magnitude and sign of DMI can be entirely controlled by tuning the oxygen coverage of the magnetic film, therefore enabling the smart design of chiral magnetism in ultra-thin films. We anticipate that these results extend to other electronegative ions and suggest the possibility of electrical tuning of exotic magnetic phases

First-principles analysis of a homo-chiral cycloidal magnetic structure in a monolayer Cr on W(110)

The magnetic structure of a Cr monolayer on a W(110) substrate is investigated by means of first-principles calculations based on the noncollinear spin density functional theory (DFT). As magnetic ground state we find a long-period homochiral left-rotating spin spiral on-top of an atomic-scale anti-ferromagnetic order of nearest neighbor atoms. The rotation angle of the magnetic moment changes inhomogeneously from atom to atom across the spiral. We predict a propagation direction along the crystallographic [001] direction with a period length of 14.3 nm, which is in excellent agreement with a modulation of the local anti-ferromagnetic contrast observed in spin-polarized scanning tunneling microscope experiments by Santos et al. [New J. Phys. 10, 013005 (2008)]. We identify the Dzyaloshinskii-Moriya interaction (DMI) as origin of the homochiral magnetic structure, competing with the Heisenberg-type exchange interaction and magneto-crystalline anisotropy energy. From DFT calculations we extract parameters for a micromagnetic model and thereby determine a considerable inhomogeneity of the spin spiral, increasing the period length by 6% compared to homogeneous spin spirals. The results are compared to the behavior of a Mn and Fe monolayer and Fe doublelayer on a W(110) substrate

Role of Dzyaloshinskii-Moriya interaction for magnetism in transition-metal chains at Pt step-edges

We explore the emergence of chiral magnetism in one-dimensional monatomic Mn, Fe, and Co chains deposited at the Pt(664) step-edge carrying out an ab-initio study based on density functional theory (DFT). The results are analyzed employing several models: (i) a micromagnetic model, which takes into account the Dzyaloshinskii-Moriya interaction (DMI) besides the spin stiffness and the magnetic anisotropy energy, and (ii) the Fert-Levy model of the DMI for diluted magnetic impurities in metals. Due to the step-edge geometry, the direction of the Dzyaloshinskii vector (D-vector) is not predetermined by symmetry and points in an off-symmetry direction. For the Mn chain we predict a long-period cycloidal spin-spiral ground state of unique rotational sense on top of an otherwise atomic-scale antiferromagnetic phase. The spins rotate in a plane that is tilted relative to the Pt surface by $62^\circ$ towards the upper step of the surface. The Fe and Co chains show a ferromagnetic ground state since the DMI is too weak to overcome their respective magnetic anisotropy barriers. Beyond the discussion of the monatomic chains we provide general expressions relating ab-initio results to realistic model parameters that occur in a spin-lattice or in a micromagnetic model. We prove that a planar homogeneous spiral of classical spins with a given wave vector rotating in a plane whose normal is parallel to the D-vector is an exact stationary state solution of a spin-lattice model for a periodic solid that includes Heisenberg exchange and DMI. The validity of the Fert-Levy model for the evaluation of micromagnetic DMI parameters and for the analysis of ab-initio calculations is explored for chains. The results suggest that some care has to be taken when applying the model to infinite periodic one-dimensional systems.Comment: 21 pages, 9 figure

Topological phases of Bi(111) bilayer in an external exchange field

Using first principles methods, we investigate topological phase transitions as a function of exchange field in a Bi(111) bilayer. Evaluation of the spin Chern number for different magnitudes of the exchange field reveals that when the time reversal symmetry is broken by a small exchange field, the system enters the time-reversal broken topological insulator phase, introduced by Yang {\it et al.} in Phys. Rev. Lett. 107, 066602 (2011). After a metallic phase in the intermediate region, the quantum anomalous Hall phase with non-zero Chern number emerges at a sufficiently large exchange field. We analyze the phase diagram from the viewpoint of the evolution of the electronic structure, edge states and transport properties, and demonstrate that different topological phases can be distinguished by the spin-polarization of the edge states as well as spin or charge transverse conductivity.Comment: 7 pages, 3+1 figures; accepted versio

Tuning of the Rashba effect in Pb quantum well states via a variable Schottky barrier

Spin-orbit interaction (SOI) in low-dimensional systems results in the fascinating property of spin-momentum locking. In a Rashba system the inversion symmetry normal to the plane of a two-dimensional (2D) electron gas is broken, generating a Fermi surface spin texture reminiscent of spin vortices of different radii. This can be exploited in a spin-based field-effect transistor (spin- FET), where the Rashba system forms a 2D channel between ferromagnetic (FM) source and drain electrodes. The electron spin precesses when propagating through the Rashba channel and spin orientations (anti)parallel to the drain give (low) high conductivity. Crucial is the possibility to tune the momentum splitting, and consequently the precession angle, through an external parameter. Here we show that this can be achieved in Pb quantum well states through the doping dependence of the Schottky barrier, opening up the possibility of a terahertz spin-FET.Comment: 8 pages, 7 figure

Engineering quantum anomalous Hall phases with orbital and spin degrees of freedom

Combining tight-binding models and first principles calculations, we investigate the quantum anomalous Hall (QAH) effect induced by intrinsic spin-orbit coupling (SOC) in buckled honeycomb lattice with sp orbitals in an external exchange field. Detailed analysis reveals that nontrivial topological properties can arise utilizing not only spin but also orbital degrees of freedom in the strong SOC limit, when the bands acquire non-zero Chern numbers upon undergoing the so-called orbital purification. As a prototype of a buckled honeycomb lattice with strong SOC we choose the Bi(111) bilayer, analyzing its topological properties in detail. In particular, we show the emergence of several QAH phases upon spin exchange of the Chern numbers as a function of SOC strength and magnitude of the exchange field. Interestingly, we observe that in one of such phases, namely, in the quantum spin Chern insulator phase, the quantized charge and spin Hall conductivities co-exist. We consider the possibility of tuning the SOC strength in Bi bilayer via alloying with isoelectronic Sb, and speculate that exotic properties could be expected in such an alloyed system owing to the competition of the topological properties of its constituents. Finally, we demonstrate that 3d dopants can be used to induce a sizeable exchange field in Bi(111) bilayer, resulting in non-trivial Chern insulator properties

Functionalized Bismuth Films: Giant Gap Quantum Spin Hall and Valley-Polarized Quantum Anomalous Hall States

The search for new large band gap quantum spin Hall (QSH) and quantum anomalous Hall (QAH) insulators is critical for their realistic applications at room temperature. Here we predict, based on first principles calculations, that the band gap of QSH and QAH states can be as large as 1.01 eV and 0.35 eV in an H-decorated Bi(111) film. The origin of this giant band gap lies both in the large spin-orbit interaction of Bi and the H-mediated exceptional electronic and structural properties. Moreover, we find that the QAH state also possesses the properties of quantum valley Hall state, thus intrinsically realising the so-called valley-polarized QAH effect. We further investigate the realization of large gap QSH and QAH states in an H-decorated Bi(\={1}10) film and X-decorated (X=F, Cl, Br, and I) Bi(111) films.Comment: submitted to Physical Reveiw Letters on 25th of September 201