arXiv subjects

Yuriy Mokrousov

Publications and source records attributed to Yuriy Mokrousov.

At least 145 records · Page 8Linked to original sources

arXiv2016

Surface orbitronics: new twists from orbital Rashba physics

When the inversion symmetry is broken at a surface, spin-orbit interaction gives rise to spin-dependent energy shifts - a phenomenon which is known as the spin Rashba effect. Recently, it has been recognized that an orbital counterpart of the spin Rashba effect - the orbital Rashba effect - can be realized at surfaces even without spin- orbit coupling. Here, we propose a mechanism for the orbital Rashba effect based on sp orbital hybridization, which ultimately leads to the electric polarization of surface states. As a proof of principle, we show from first principles that this effect leads to chiral orbital textures in $\mathbf{k}$-space of the BiAg$_2$ monolayer. In predicting the magnitude of the orbital moment arising from the orbital Rashba effect, we demonstrate the crucial role that the Berry phase theory plays for the magnitude and variation of the orbital textures. As a result, we predict a pronounced manifestation of various orbital effects at surfaces, and proclaim the orbital Rashba effect to be a key platform for surface orbitronics.

cond-mat.mes-hall↗

arXiv2016

Prototypical topological orbital ferromagnet $γ$-FeMn

We predict from first principles an entirely topological orbital magnetization in the noncoplanar bulk antiferromagnet $γ$-FeMn originating in the nontrivial topology of the underlying spin structure, without any reference to spin-orbit interaction. Studying the influence of strain, composition ratio, and spin texture on the topological orbital magnetization and the accompanying topological Hall effect, we promote the scalar spin chirality as key mechanism lifting the orbital degeneracy. The system is thus a prototypical topological orbital ferromagnet, the macroscopic orbital magnetization of which is prominent even without spin-orbit coupling. One of the remarkable features of $γ$-FeMn is the possibility for pronounced orbital magnetostriction mediated by the complex spin topology in real space.

cond-mat.mtrl-sci↗

arXiv2016

Role of Berry phase theory for describing orbital magnetism: From magnetic heterostructures to topological orbital ferromagnets

We address the importance of the modern theory of orbital magnetization for spintronics. Based on an all-electron first-principles approach, we demonstrate that the predictive power of the routinely employed "atom-centered" approximation is limited to materials like elemental bulk ferromagnets, while the application of the modern theory of orbital magnetization is crucial in chemically or structurally inhomogeneous systems such as magnetic thin films, and materials exhibiting non-trivial topology in reciprocal and real space,~e.g.,~Chern insulators or non-collinear systems. We find that the modern theory is particularly crucial for describing magnetism in a class of materials that we suggest here $-$ topological orbital ferromagnets.

cond-mat.mtrl-sci↗

arXiv2016

Laser-induced torques in metallic ferromagnets

We study laser-induced torques in bcc Fe, hcp Co and $L1_0$ FePt based on first-principles electronic structure calculations and the Keldysh nonequilibrium formalism. We find that the torques have two contributions, one from the inverse Faraday effect (IFE) and one from the optical spin-transfer torque (OSTT). Depending on the ferromagnet at hand and on the quasiparticle broadening the two contributions may be of similar magnitude or one contribution may dominate over the other. Additionally, we determine the nonequilibrium spin polarization in order to investigate its relation to the torque. We find the torques and the perpendicular component of the nonequilibrium spin polarization to be odd in the helicity of the laser light, while the spin polarization that is induced parallel to the magnetization is helicity-independent. The parallel component of the nonequilibrium spin polarization is orders of magnitude larger than the perpendicular component. In the case of hcp Co we find good agreement between the calculated laser-induced torque and a recent experiment.

cond-mat.mtrl-sci↗

arXiv2016

Influence of complex disorder on skew-scattering Hall effects in $L1_0$-ordered FePt alloy

We show by first-principles calculations that the skew-scattering anomalous Hall and spin-Hall angles of L$1_0$-ordered FePt drastically depend on different types of disorder. A different sign of the AHE is obtained when slightly deviating from the stoichiometric ratio towards the Fe-rich side as compared to the Pt-rich side. For stoichiometric samples, short-range ordering of defects has a profound effect on the Hall angles and can change them by a factor of $2$ as compared to the case of uncorrelated disorder. This might explain the vast range of anomalous Hall angles measured in experiments, which undergo different preparation procedures and thus might differ in their crystallographic quality.

cond-mat.mtrl-sci↗

arXiv2016

Spin-orbit torques in locally and globally non-centrosymmetric crystals: Antiferromagnets and ferromagnets

One of the main obstacles that prevents practical applications of antiferromagnets is the difficulty of manipulating the magnetic order parameter. Recently, following the theoretical prediction [J. Železný et al., PRL 113, 157201 (2014)], the electrical switching of magnetic moments in an antiferromagnet has been demonstrated [P. Wadley et al., Science 351, 587 (2016)]. The switching is due to the so-called spin-orbit torque, which has been extensively studied in ferromagnets. In this phenomena a non-equilibrium spin-polarization exchange coupled to the ordered local moments is induced by current, hence exerting a torque on the order parameter. Here we give a general systematic analysis of the symmetry of the spin-orbit torque in locally and globally non-centrosymmetric crystals. We study when the symmetry allows for a nonzero torque, when is the torque effective, and its dependence on the applied current direction and orientation of magnetic moments. For comparison, we consider both antiferromagnetic and ferromagnetic orders. In two representative model crystals we perform microscopic calculations of the spin-orbit torque to illustrate its symmetry properties and to highlight conditions under which the spin-orbit torque can be efficient for manipulating antiferromagnetic moments.

cond-mat.mtrl-sci↗

arXiv2016

Strong spin-orbit fields and Dyakonov-Perel spin dephasing in supported metallic films

Spin dephasing by the Dyakonov-Perel mechanism in metallic films deposited on insulating substrates is revealed, and quantitatively examined by means of density functional calculations combined with a kinetic equation. The surface-to-substrate asymmetry, probed by the metal wave functions in thin films, is found to produce strong spin-orbit fields and a fast Larmor precession, giving a dominant contribution to spin decay over the Elliott-Yafet spin relaxation up to a thickness of 70 nm. The spin dephasing is oscillatory in time with a rapid (sub-picosecond) initial decay. However, parts of the Fermi surface act as spin traps, causing a persistent tail signal lasting 1000 times longer than the initial decay time. It is also found that the decay depends on the direction of the initial spin polarization, resulting in a spin-dephasing anisotropy of 200% in the examined cases.

cond-mat.mes-hall↗

arXiv2016

Giant spin Nernst effect induced by resonant scattering at surfaces of metallic films

A new concept realizing giant spin Nernst effect in nonmagnetic metallic films is introduced. It is based on the idea of engineering an asymmetric energy dependence of the longitudinal and transverse electrical conductivities, as well as a pronounced energy dependence of the spin Hall angle in the vicinity of the Fermi level by the resonant impurity states at the Fermi level. We employ an analytical model and demonstrate the emergence of a giant spin Nernst effect in Ag(111) films using {\it ab-initio} calculations combined with the Boltzmann approach for transport properties arising from skew scattering off impurities.

cond-mat.mes-hall↗

arXiv2016

The inverse thermal spin-orbit torque and the relation of the Dzyaloshinskii-Moriya interaction to ground-state energy currents

Using the Kubo linear-response formalism we derive expressions to calculate the heat current generated by magnetization dynamics in magnets with broken inversion symmetry and spin-orbit interaction (SOI). The effect of producing heat currents by magnetization dynamics constitutes the Onsager reciprocal of the thermal spin-orbit torque (TSOT), i.e., the generation of torques on the magnetization due to temperature gradients. We find that the energy current driven by magnetization dynamics contains a contribution from the Dzyaloshinskii-Moriya interaction (DMI), which needs to be subtracted from the Kubo linear response of the energy current in order to extract the heat current. We show that the expressions of the DMI coefficient can be derived elegantly from the DMI energy current. Guided by formal analogies between the Berry phase theory of DMI on the one hand and the modern theory of orbital magnetization on the other hand we are led to an interpretation of the latter in terms of energy currents as well. Based on \textit{ab-initio} calculations we investigate the heat current driven by magnetization dynamics in Mn/W(001) magnetic bilayers. We predict that fast domain walls drive strong ITSOT heat currents.

cond-mat.mes-hall↗

arXiv2016

Spin-orbit torques and spin accumulation in FePt/Pt and Co/Cu thin films from first principles: the role of impurities

Using the Boltzmann formalism based on the first principles electronic structure and scattering rates, we investigate the current-induced spin accumulation and spin-orbit torques in FePt/Pt and Co/Cu bilayers in the presence of substitutional impurities. In FePt/Pt bilayers we consider the effect of intermixing of Fe and Pt atoms in the FePt layer, and find a crucial dependence of spin accumulation and spin-orbit torques on the details of the distribution of these defects. In Co/Cu bilayers we predict that the magnitude and sign of the spin-orbit torque and spin accumulation depend very sensitively on the type of the impurities used to dope the Cu substrate. Moreover, simultaneously with impurity-driven scattering we consider the effect of an additional constant quasiparticle broadening of the states at the Fermi surface to simulate phonon scattering at room temperature, and discover that even a small broadening of the order of 25 meV can drastically influence the magnitude of the considered effects. We explain our findings based on the analysis of the complex interplay of several competing Fermi surface contributions to the spin accumulation and spin-orbit torques in these structurally and chemically non-uniform systems.

cond-mat.mtrl-sci↗

arXiv2016

Fermi surfaces, spin-mixing parameter, and colossal anisotropy of spin relaxation in transition metals from ab initio theory

The Fermi-surfaces and Elliott-Yafet spin-mixing parameter (EYP) of several elemental metals are studied by \emph{ab initio} calculations. We focus first on the anisotropy of the EYP as a function of the direction of the spin-quantization axis [Phys.~Rev.~Lett.\ \textbf{109}, 236603 (2012)]. We analyze in detail the origin of the gigantic anisotropy in $5d$ hcp metals as compared to $5d$ cubic metals by band-structure calculations and discuss the stability of our results against an applied magnetic field. We further present calculations of light (4$d$ and 3$d$) hcp crystals, where we find a huge increase of the EYP anisotropy, reaching colossal values as large as $6000\%$ in hcp Ti. We attribute these findings to the reduced strength of spin-orbit coupling, which promotes the anisotropic spin-flip hot loops at the Fermi surface. In order to conduct these investigations, we developed an adapted tetrahedron-based method for the precise calculation of Fermi surfaces of complicated shape and accurate Fermi-surface integrals within the full-potential relativistic Korringa-Kohn-Rostoker Green-function method.

cond-mat.mtrl-sci↗

arXiv2015

Molecular Anisotropic Magnetoresistance

Using density functional theory calculations, we demonstrate that the effect of anisotropic magnetoresistance (AMR) can be enhanced by orders of magnitude with respect to conventional bulk ferromagnets in junctions containing molecules sandwiched between ferromagnetic leads. We study ballistic transport in metal-benzene complexes contacted by $3d$ transition-metal wires. We show that the gigantic AMR can arise from spin-orbit coupling effects in the leads, drastically enhanced by orbital-symmetry filtering properties of the molecules. We further discuss how this molecular anisotropic magnetoresistance (MAMR) can be tuned by proper choice of materials and their electronic properties.

cond-mat.mes-hall↗

arXiv2015

All electrical manipulation of magnetization dynamics in a ferromagnet by antiferromagnets with anisotropic spin Hall effects

We investigate spin-orbit torques of metallic CuAu-I-type antiferromagnets using spin-torque ferromagnetic resonance tuned by a dc-bias current. The observed spin torques predominantly arise from diffusive transport of spin current generated by the spin Hall effect. We find a growth-orientation dependence of the spin torques by studying epitaxial samples, which may be correlated to the anisotropy of the spin Hall effect. The observed anisotropy is consistent with first-principles calculations on the intrinsic spin Hall effect. Our work demonstrates large tunable spin-orbit effects in magnetically-ordered materials.

cond-mat.mtrl-sci↗

arXiv2015

Direct and inverse spin-orbit torques

In collinear magnets lacking inversion symmetry application of electric currents induces torques on the magnetization and conversely magnetization dynamics induces electric currents. The two effects, which both rely on spin-orbit interaction (SOI), are reciprocal to each other and denoted direct spin-orbit torque (SOT) and inverse spin-orbit torque (ISOT), respectively. We derive expressions for SOT and ISOT within the Kubo linear response formalism. We show that expressions suitable for density-functional theory calculations can be derived either starting from a Kohn-Sham Hamiltonian with time-dependent exchange field or by expressing general susceptibilities in terms of the Kohn-Sham susceptibilities. For the case of magnetic bilayer systems we derive the general form of the ISOT current induced under ferromagnetic resonance. Using \textit{ab initio} calculations within density-functional theory we investigate SOT and ISOT in Co/Pt(111) magnetic bilayers. We determine the spatial distribution of spin and charge currents as well as torques in order to expose the mechanisms underlying SOT and ISOT and to highlight their reciprocity on the microscopic level. We find that the spin Hall effect is position-dependent close to interfaces.

cond-mat.mtrl-sci↗

arXiv2015

Electrical switching of an antiferromagnet

Louis Neel pointed out in his Nobel lecture that while abundant and interesting from a theoretical viewpoint, antiferromagnets did not seem to have any applications. Indeed, the alternating directions of magnetic moments on individual atoms and the resulting zero net magnetization make antiferromagnets hard to control by tools common in ferromagnets. Remarkably, Neel in his lecture provides the key which, as we show here, allows us to control antiferromagnets by electrical means analogous to those which paved the way to the development of ferromagnetic spintronics applications. The key noted by Neel is the equivalence of antiferromagnets and ferromagnets for effects that are an even function of the magnetic moment. Based on even-in-moment relativistic transport phenomena, we demonstrate room-temperature electrical switching between two stable configurations combined with electrical read-out in antiferromagnetic CuMnAs thin film devices. Our magnetic memory is insensitive to and produces no magnetic field perturbations which illustrates the unique merits of antiferromagnets for spintronics.

cond-mat.mes-hall↗

arXiv2015

Higher dimensional Wannier functions of multi-parameter Hamiltonians

When using Wannier functions to study the electronic structure of multi-parameter Hamiltonians $H^{(\boldsymbol k,\bf λ)}$ carrying a dependence on crystal momentum $\boldsymbol k$ and an additional periodic parameter $\bfλ$, one usually constructs several sets of Wannier functions for a set of values of $\bfλ$. We present the concept of higher dimensional Wannier functions (HDWFs), which provide a minimal and accurate description of the electronic structure of multi-parameter Hamiltonians based on a single set of HDWFs. The obstacle of non-orthogonality of Bloch functions at different $\bfλ$ is overcome by introducing an auxiliary real space, which is reciprocal to the parameter $\bfλ$. We derive a generalized interpolation scheme and emphasize the essential conceptual and computational simplifications in using the formalism, for instance, in the evaluation of linear response coefficients. We further implement the necessary machinery to construct HDWFs from ab initio within the full-potential linearized augmented plane-wave method (FLAPW). We apply our implementation to accurately interpolate the Hamiltonian of a one-dimensional magnetic chain of Mn atoms in two important cases of $\bfλ$: (i) the spin-spiral vector $\boldsymbol q$, and (ii) the direction of the ferromagnetic magnetization $\hat{\boldsymbol m}$. Using the generalized interpolation of the energy, we extract the corresponding values of magneto-crystalline anisotropy energy, Heisenberg exchange constants, and spin stiffness, which compare very well with the values obtained from direct first principles calculations. For toy models we demonstrate that the method of HDWFs can also be used in applications such as the virtual crystal approximation, ferroelectric polarization and spin torques.

cond-mat.mtrl-sci↗

arXiv2015

Magnetic properties of 2D nickel nanostrips: structure dependent magnetic anomaly

We have investigated different geometries of two dimensional (2D) infinite length Ni nanowires of increasing width using spin density functional theory calculations. Our simulations demonstrate that the parallelogram motif is the most stable and structures that incorporate the parallelogram motif are more stable as compared to rectangular structures. The wires are conducting and the conductance channels increase with increasing width. The wires have a non-linear behavior in the ballistic anistropic magnetoresistance ratios with respect to the magnetization directions. All 2D nanowires as well as Ni (111) and Ni (100) monolayer investigated are ferromagnetic under the Stoner criterion and exhibit enhanced magnetic moments as compared to bulk Ni and the respective Ni monolayers. The Stoner parameter is seen to depend on the structure and the dimension of the Nws. The easy axis for all nickel nanowires under investigation is observed to be along the wire axis. The double rectangular nanowire exhibits a magnetic anomaly with a smaller magnetic moment when compared to Ni (100) monolayer and is the only structure with an easy axis perpendicular to the wire axis.

cond-mat.mes-hall↗

arXiv2015

Skew scattering in dilute ferromagnetic alloys

The challenging problem of skew scattering for Hall effects in dilute ferromagnetic alloys, with intertwined effects of spin-orbit coupling, magnetism and impurity scattering, is studied here from first principles. Our main aim is to identify chemical trends and work out simple rules for large skew scattering in terms of the impurity and host states at the Fermi surface, with particular emphasis on the interplay of the spin and anomalous Hall effects in one and the same system. The predicted trends are benchmarked by referring to three different \emph{ab initio} methods based on different approximations with respect to the electronic structure and transport properties.

cond-mat.mtrl-sci↗