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Yuriy Mokrousov

Publications and source records attributed to Yuriy Mokrousov.

At least 163 records · Page 9Linked to original sources
arXiv2014

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.

cond-mat.mes-hall↗
arXiv2014

Spin-orbit torques in Co/Pt(111) and Mn/W(001) magnetic bilayers from first principles

An applied electric current through a space-inversion asymmetric magnet induces spin-orbit torques (SOTs) on the magnetic moments, which holds much promise for future memory devices. We discuss general Green's function expressions suitable to compute the linear-response SOT in disordered ferromagnets. The SOT can be decomposed into an even and an odd component with respect to magnetization reversal, where in the limit of vanishing disorder the even SOT is given by the constant Berry curvature of the occupied states, while the odd part exhibits a divergence with respect to disorder strength. Within this formalism, we perform first principles density-functional theory calculations of the SOT in Co/Pt(111) and Mn/W(001) magnetic bilayers. We find the even and odd torque components to be of comparable magnitude. Moreover, the odd torque depends strongly on an additional capping layer, while the even torque is less sensitive. We show that the even torque is nearly entirely mediated by spin currents in contrast to the odd torque, which can contain an important contribution not due to spin transfer. Our results are in agreement with experiments, showing that our linear response theory is well-suited for the description of SOTs in complex ferromagnets.

cond-mat.mtrl-sci↗
arXiv2014

Spin-orbit torques in L1$_0$-FePt/Pt thin films driven by electrical and thermal currents

Using the linear response formalism for the spin-orbit torque (SOT) we compute from first principles the SOT in a system of two layers of L1$_0$-FePt(001) deposited on an fcc Pt(001) substrate of varying thickness. We find that at room temperature the values of the SOTs that are even and odd with respect to magnetization generally lie in the range of values measured and computed for Co/Pt bilayers. We also observe that the even SOT is much more robust with respect to changing the number of layers in the substrate, and as a function of energy it follows the general trend of the even SOT exerted by the spin Hall current in fcc Pt. The odd torque, on the other hand, is strongly affected by modification of the electronic structure for a specific energy window in the limit of very thin films. Moreover, taking the system at hand as an example, we compute the values of the thermal spin-orbit torque (T-SOT). We predict that the gradients of temperature which can be experimentally created in this type of systems will cause a detectable torque on the magnetization. We also underline the correlation between the even T-SOT and the spin Nernst effect, thus motivating a more intensive experimental effort aimed at observation of both phenomena.

cond-mat.mtrl-sci↗
arXiv2014

Dzyaloshinskii-Moriya interaction and chiral magnetism in 3$d$-5$d$ zig-zag chains: Tight-binding model and ab initio calculations

We investigate the chiral magnetic order in free-standing planar 3$d$-5$d$ bi-atomic metallic chains (3$d$: Fe, Co; 5$d$: Ir, Pt, Au) using first-principles calculations based on density functional theory. We found that the antisymmetric exchange interaction, commonly known as Dzyaloshinskii-Moriya interaction (DMI), contributes significantly to the energetics of the magnetic structure. We used the full-potential linearized augmented plane wave method and performed self-consistent calculations of homogeneous spin spirals, calculating the DMI by treating the effect of spin-orbit interaction (SOI) in the basis of the spin-spiral states in first-order perturbation theory. To gain insight into the DMI results of our ab initio calculations, we develop a minimal tight-binding model of three atoms and 4 orbitals that contains all essential features: the spin-canting between the magnetic $3d$ atoms, the spin-orbit interaction at the $5d$ atoms, and the structure inversion asymmetry facilitated by the triangular geometry. We found that spin-canting can lead to spin-orbit active eigenstates that split in energy due to the spin-orbit interaction at the $5d$ atom. We show that, the sign and strength of the hybridization, the bonding or antibonding character between $d$-orbitals of the magnetic and non-magnetic sites, the bandwidth and the energy difference between states occupied and unoccupied states of different spin projection determine the sign and strength of the DMI. The key features observed in the trimer model are also found in the first-principles results.

cond-mat.mes-hall↗
arXiv2014

Spin-flip hot spots in ultrathin films of monovalent metals: Enhancement and anisotropy of the Elliott-Yafet parameter

In contrast to the long-known fact that spin-flip hot spots, i.e., special \vc{k}-points on the Fermi surface showing a high spin-mixing parameter, do not occur in the bulk of monovalent (noble and alkali) metals, we found them on the surface Brillouin-zone boundary of ultrathin films of these metals. Density-functional calculations within the Korringa-Kohn-Rostoker Green function method for ultrathin (001) oriented Cu, Ag, and Au films of 10-layer thickness show that the region around the hot spots can have a substantial contribution, e.g.\ 52\% in Au(001), to the integrated spin-mixing parameter, that could lead to a significant enhancement of the spin-relaxation rate or spin-Hall angle in thin films. Owing to the appearance of spin-flip hot-spots, a large anisotropy of the Elliott-Yafet parameter [50\% for Au(001)] is also found in these systems. The findings are important for spintronics applications in which noble-metals are frequently used and in which the dimensionality of the sample is reduced.

cond-mat.mtrl-sci↗
arXiv2014

Spin relaxation and spin Hall transport in 5d transition-metal ultrathin films

The spin relaxation induced by the Elliott-Yafet mechanism and the extrinsic spin Hall conductivity due to the skew-scattering are investigated in 5d transition-metal ultrathin films with self-adatom impurities as scatterers. The values of the Elliott-Yafet parameter and of the spin-flip relaxation rate reveal a correlation with each other that is in agreement with the Elliott approximation. At 10-layer thickness, the spin-flip relaxation time in 5d transition-metal films is quantitatively reported about few hundred nanoseconds at atomic percent which is one and two orders of magnitude shorter than that in Au and Cu thin films, respectively. The anisotropy effect of the Elliott-Yafet parameter and of the spin-flip relaxation rate with respect to the direction of the spin-quantization axis in relation to the crystallographic axes is also analyzed. We find that the anisotropy of the spin-flip relaxation rate is enhanced due to the Rashba surface states on the Fermi surface, reaching values as high as 97% in 10-layer Hf(0001) film or 71% in 10-layer W(110) film. Finally, the spin Hall conductivity as well as the spin Hall angle due to the skew-scattering off self-adatom impurities are calculated using the Boltzmann approach. Our calculations employ a relativistic version of the first-principles full-potential Korringa-Kohn-Rostoker Green function method.

cond-mat.mtrl-sci↗
arXiv2013

Giant magnetization canting due to symmetry breaking in zigzag Co chains on Ir(001)

We demonstrate a canted magnetization of biatomic zigzag Co chains grown on the 5 x 1 reconstructed Ir(001) surface using density functional theory calculations and spin-polarized scanning tunneling microscopy (SP-STM) experiments. Biatomic Co chains grow in three different structural configurations and are all in a ferromagnetic state. Two chain types possess high symmetry due to two equivalent atomic strands and an easy magnetization direction which is along one of the principal crystallographic axes. The easy magnetization axis of the zigzag Co chains is canted away from the surface normal by an angle of 33 degrees. This giant effect is caused by the broken chain symmetry on the substrate in combination with the strong spin-orbit coupling of Ir. SP-STM measurements confirm stable ferromagnetic order of the zigzag chains with a canted magnetization.

cond-mat.mes-hall↗
arXiv2013

Anomalous Hall effect in ferromagnets with Gaussian disorder

Using the Kubo formalism we derived expressions and implemented the method for calculating the anomalous Hall conductivity (AHC) in ferromagnets with short-range Gaussian disorder directly from first-principles electronic structure of the perfect crystal. We used this method to calculate the AHC in bcc Fe, fcc Co, L1o-FePd, L1o-FePt as well as thin bcc Fe(001) films. Within our approach we can transparently decompose the conductivity into intrinsic (IC), side jump (SJ) and intrinsic skew-scattering (ISK) contributions. The existence of ISK, which originates from asymmetric Mott scattering but is clearly distinguishable from conventional skew-scattering in that it converges to a finite value in clean limit, was pointed out by Sinitsyn et al. [Phys. Rev. B 75, 045315 (2007)]. Here, we collect all contributions to the AHC in ferromagnets which result in "scattering-independent" AHE in clean limit, and analyze their relative magnitude from first principles calculations. By comparing our results to existing experiments we show that the Gaussian disorder is well suited to model various types of disorder present in real materials, to some extent including the effect of temperature. In particular, we show that in addition to intrinsic and side-jump AHE, the intrinsic skew-scattering can be a major player in determining the magnitude of the AHE in ferromagnets.

cond-mat.mes-hall↗
arXiv2013

Phase-Space Berry Phases in Chiral Magnets: Dzyaloshinskii-Moriya Interaction and the Charge of Skyrmions

The semiclassical motion of electrons in phase space, x=(R, k), is influenced by Berry phases described by a 6-component vector potential, A=(A^R, A^k). In chiral magnets Dzyaloshinskii-Moriya (DM) interactions induce slowly varying magnetic textures (helices and skyrmion lattices) for which all components of A are important inducing effectively a curvature in mixed position and momentum space. We show that for smooth textures and weak spin-orbit coupling phase space Berry curvatures determine the DM interactions and give important contributions to the charge. Using ab initio methods we calculate the strength of DM interactions in MnSi in good agreement with experiment and estimate the charge of skyrmions.

cond-mat.str-el↗
arXiv2013

Magnetism- and impurity-assisted chain creation in Ir and Pt break junctions

Applying the generalization of the model for chain formation in break-junctions [JPCM 24, 135501 (2012)], we study the effect of light impurities on the energetics and elongation properties of Pt and Ir chains. Our model enables us with a tool ideal for detailed analysis of impurity assisted chain formation, where zigzag bonds play an important role. In particular we focus on H (s-like) and O (p-like) impurities and assume, for simplicity, that the presence of impurity atoms in experiments results in ..M-X-M-X-... (M: metal, X: impurity) chain structure in between the metallic leads. Feeding our model with material-specific parameters from systematic full-potential first-principles calculations, we find that the presence of such impurities strongly affects the binding properties of the chains. We find that while both types of impurities enhance the probability of chains to be elongated, the s-like impurities lower the chain's stability. We also analyze the effect of magnetism and spin-orbit interaction on the growth properties of the chains.

cond-mat.mes-hall↗
arXiv2013

Berry phase theory of Dzyaloshinskii-Moriya interaction and spin-orbit torques

Recent experiments on current-induced domain wall motion in chiral magnets suggest important contributions both from spin-orbit torques (SOTs) and from the Dzyaloshinskii-Moriya interaction (DMI). We derive a Berry phase expression for the DMI and show that within this Berry phase theory DMI and SOTs are intimately related, in a way formally analogous to the relation between orbital magnetization (OM) and anomalous Hall effect (AHE). We introduce the concept of the \textit{twist torque moment}, which probes the internal twist of wave packets in chiral magnets in a similar way like the orbital moment probes the wave packet's internal self rotation. We propose to interpret the Berry phase theory of DMI as a theory of \textit{spiralization} in analogy to the modern theory of OM. We show that the twist torque moment and the spiralization together give rise to a Berry phase governing the response of the SOT to thermal gradients, in analogy to the intrinsic anomalous Nernst effect. The Berry phase theory of DMI is computationally very efficient because it only needs the electronic structure of the collinear magnetic system as input. As an application of the formalism we compute the DMI in Pt/Co, Pt/Co/O and Pt/Co/Al magnetic trilayers and show that the DMI is highly anisotropic in these systems.

cond-mat.mtrl-sci↗
arXiv2013

Symmetry and magnitude of spin-orbit torques in ferromagnetic heterostructures

Current-induced spin torques are of great interest to manipulate the orientation of nanomagnets without applying external magnetic fields. They find direct application in non-volatile data storage and logic devices, and provide insight into fundamental processes related to the interdependence between charge and spin transport. Recent demonstrations of magnetization switching induced by in-plane current injection in ferromagnetic heterostructures have drawn attention to a class of spin torques based on orbital-to-spin momentum transfer, which is alternative to pure spin transfer torque (STT) between noncollinear magnetic layers and amenable to more diversified device functions. Due to the limited number of studies, however, there is still no consensus on the symmetry, magnitude, and origin of spin-orbit torques (SOTs). Here we report on the quantitative vector measurement of SOTs in Pt/Co/AlO trilayers using harmonic analysis of the anomalous and planar Hall effects as a function of the applied current and magnetization direction. We provide an all-purpose scheme to measure the amplitude and direction of SOTs for any arbitrary orientation of the magnetization, including corrections due to the interplay of Hall and thermoelectric effects. Based on general space and time inversion symmetry arguments, we show that asymmetric heterostructures allow for two different SOTs having odd and even behavior with respect to magnetization reversal. Our results reveal a scenario that goes beyond established models of the Rashba and spin Hall contributions to SOTs. The even SOT is STT-like but stronger than expected from the spin Hall effect in Pt. The odd SOT is composed of a constant field-like term and an additional component, which is strongly anisotropic and does not correspond to a simple Rashba field.

cond-mat.mes-hall↗
arXiv2013

Scattering-Independent Anomalous Nernst Effect in Ferromagnets

Using the full-potential linearized augmented plane-wave method within the density functional theory, we compute all contributions to the scattering independent part of the thermoelectric conductivity tensor, namely the intrinsic contribution and the side-jump contribution. For the ferromagnetic materials bcc Fe, hcp Co, fcc Ni and L1_0 ordered alloys FePd and FePt, our investigations of the energy and temperature dependence of the intrinsic and side-jump contributions show that they are both of equal importance. Overall, our calculations are able to correctly reproduce the order of magnitude and sign of the experimentally measured signal, suggesting that the scattering independent part plays an important role in the anomalous Nernst effect of ferromagnets.

cond-mat.mtrl-sci↗
arXiv2013

Spin relaxation and the Elliott-Yafet parameter in W(001) ultrathin films: surface states, anisotropy and oscillation effects

Using first-principles methods based on density-functional theory we investigate the spin relaxation in W(001) ultrathin films. Within the framework of the Elliott-Yafet theory we calculate the spin mixing of the Bloch states and we explicitly consider spin-flip scattering off self-adatoms. We find an oscillatory behavior of the spin-mixing parameter and relaxation rate as a function of the film thickness, which we trace back tosurface-state properties. We also analyze the Rashba effect experienced by the surface states and discuss its influence on the spin relaxation. Finally we calculate the anisotropy of the spin-relaxation rate with respect to the polarization direction of the excited spin population relative to the crystallographic axes of thefilm. We find that the spin-relaxation rate can increase by as much as 47% when the spin polarization is directed out of plane, compared to the case when it is in plane. Our calculations are based on the multiple-scattering formalism of the Korringa-Kohn-Rostoker Green-function method.

cond-mat.mtrl-sci↗
arXiv2013

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.

cond-mat.mes-hall↗
arXiv2012

Anisotropy of spin relaxation in metals

The concept of anisotropy of spin relaxation in non-magnetic metals with respect to the spin direction of the injected electrons relative to the crystal orientation is introduced. The effect is related to an anisotropy of the Elliott-Yafet parameter, arising from a modulation of the decomposition of the spin-orbit Hamiltonian into spin-conserving and spin-flip terms as the spin quantization axis is varied. This anisotropy, reaching gigantic values for uniaxial transition-metals (e.g. 830% for hcp Hf) as density-functional calculations show, is related to extended "spin-flip hot areas" on the Fermi surface created by the proximity of extended sheets of the surface, or "spin-flip hot loops" at the Brillouin zone boundary, and has no theoretical upper limit. Possible ways of measuring the effect as well as consequences in application are briefly outlined.

cond-mat.mtrl-sci↗
arXiv2012

Electronic properties of graphene nanoribbons under gate electric fields

Quantum-dot states in graphene nanoribbons (GNR) were calculated using density-functional theory, considering the effect of the electric field of gate electrodes. The field is parallel to the GNR plane and was generated by an inhomogeneous charge sheet placed atop the ribbon. Varying the electric field allowed to observe the development of the GNR states and the formation of localized, quantum-dot-like states in the band gap. The calculation has been performed for armchair GNRs and for armchair ribbons with a zigzag section. For the armchair GNR a static dielectric constant of ε approx. 4 could be determined.

cond-mat.mes-hall↗