arXiv subjects

S. A. Nikolaev

Publications and source records attributed to S. A. Nikolaev.

16 recordsLinked to original sources

arXiv2025

Altermagnetism and Weak Ferromagnetism

Using a realistic model relevant to La$_2$CuO$_4$ and other altermagnetic perovskite oxides, we study interrelations between weak ferromagnetism (WF), anomalous Hall effect (AHE), and net orbital magnetization (OM). All of them can be linked to the form of Dzyaloshinskii-Moriya (DM) interactions. Nevertheless, while spin WF is induced by the DM vector components having the same sign in all equivalent bonds, AHE and OM are related to alternating-sign components, which do not contribute to any canting of spins. The microscopic model remains invariant under the symmetry operation $\{ \mathcal{S}|{\bf t} \}$, combining the shift ${\bf t}$ of antiferromagnetically coupled sublattices to each other with the spin flip $\mathcal{S}$. Thus, the band structure remains spin-degenerate, but the time-reversal symmetry is broken, providing a possibility to realize AHE in antiferromagnetic substances. The altermagnetic splitting of bands, breaking the $\{ \mathcal{S}|{\bf t}\}$ symmetry, does not play a major role in the problem. More important is the orthorhombic strain, responsible for finite values of AHE and OM.

cond-mat.mtrl-sci↗

arXiv2024

Ferromagnetic ferroelectricity due to the Kugel-Khomskii mechanism of the orbital ordering assisted by atomic Hund's second rule effects

The exchange interactions in insulators depend on the orbital state of magnetic ions, obeying certain phenomenological principles, known as Goodenough-Kanamori-Anderson rules. Particularly, the ferro order of alike orbitals tends to stabilize antiferromagnetic interactions, while the antiferro order of unlike orbitals favors ferromagnetic interactions. The Kugel-Khomskii theory provides a universal view on such coupling between spin and orbital degrees of freedom, based on the superexchange processes: namely, for a given magnetic order, the occupied orbitals tend to arrange in a way to further minimize the exchange energy. Then, if two magnetic sites are connected by the spatial inversion, the antiferro orbital order should lead to the ferromagnetic coupling and break the inversion symmetry. This constitutes the basic idea of our work, which opens a new route for designing ferromagnetic ferroelectrics - the rare but fundamentally and practically important multiferroic materials. After illustrating the basic idea on toy-model examples, we propose that such behavior can be indeed realized in the van der Waals ferromagnet VI$_3$, employing for this analysis the realistic model derived from first-principles calculations for magnetic $3d$ bands. We argue that the intraatomic Coulomb interactions responsible for Hund's second rule, acting against the crystal field, tend to restore the orbital degeneracy of the ionic $d^{2}$ state in VI$_3$ and, thus, provide a necessary flexibility for activating the Kugel-Khomskii mechanism of the orbital ordering. In the honeycomb lattice, this orbital ordering breaks the inversion symmetry, stabilizing the ferromagnetic-ferroelectric ground state. The symmetry breaking leads to the canting of magnetization, which can be further controlled by the magnetic field, producing a huge change of electric polarization.

cond-mat.str-el↗

arXiv2021

Microscopic origins and stability of the ferromagnetism in Co$_3$Sn$_2$S$_2$

Based on the density functional theory, we examine the origin of ferromagnetism in the Weyl semimetal Co$_3$Sn$_2$S$_2$ using different types of response theories. We argue that the magnetism of Co$_3$Sn$_2$S$_2$ has a dual nature and bears certain aspects of both itineracy and localization. On the one hand, the magnetism is soft, where the local magnetic moments strongly depend on temperature and the angles formed by these moments at different Co sites of the kagome lattice, as expected for itinerant magnets. On the other hand, the picture of localized spins still remains adequate for the description of the local stability of the ferromagnetic (FM) order with respect to the transversal spin fluctuations. For the latter purposes, we employ two approaches, which provide quite different pictures for interatomic exchange interactions: the regular magnetic force theorem and a formally exact theory based on the calculation of the inverse response function. The exact theory predicts Co$_3$Sn$_2$S$_2$ to be a three-dimensional ferromagnet with the strongest interaction operating between next-nearest neighbors in the adjacent kagome planes. The ligand states are found to play a very important role by additionally stabilizing the FM order. When the local moments decrease, the interplane interactions sharply decrease, first causing the FM order to become quasi-two-dimensional, and then making it unstable with respect to the spin-spiral order propagating perpendicular to the kagome plane. The latter instability is partly contributed by the states at the Fermi surface and may be relevant to the magnetic behavior of Co$_3$Sn$_2$S$_2$ near the Curie temperature. Peculiarities of the half-metallic ferromagnetism in Co$_3$Sn$_2$S$_2$ are also discussed.

cond-mat.mtrl-sci↗

arXiv2020

Skyrmionic order and magnetically induced polarization change in lacunar spinel compounds GaV$_{4}$S$_{8}$ and GaMo$_{4}$S$_{8}$: comparative theoretical study

We show how low-energy electronic models derived from the first-principles electronic structure calculations can help to rationalize the magnetic properties of two lacunar spinel compounds GaM4S8 with light (M=V) and heavy (M=Mo) transition-metal elements, which are responsible for different spin-orbit interaction strength. In the model, each magnetic lattice point was associated with the M4S4 molecule, and the model itself was formulated in the basis of molecular Wannier functions constructed for three magnetic t2 bands. The effects of rhombohedral distortion, spin-orbit interaction, band filling, and the screening of Coulomb interactions in the t2 bands are discussed in details. The electronic model is further treated in the superexchange approximation, which allows us to derive an effective spin model for the energy and electric polarization ($P$) depending on the relative orientation of spins in the bonds, and study the properties of this model by means of classical Monte Carlo simulations with the emphasis on the possible formation of the skyrmionic phase. While isotropic exchange interactions clearly dominate in GaV4S8, all types of interactions -- isotropic, antisymmetric, and symmetric anisotropic -- are comparable in the case of GaMo4S8. Particularly, large uniaxial exchange anisotropy has a profound effect on the properties of GaMo4S8. On the one hand, it raises the Curie temperature by opening a gap in the spectrum of magnon excitations. On the other hand, it strongly affects the skyrmionic phase by playing the role of a molecular field, which facilitates the formation of skyrmions, but makes them relatively insensitive to the external magnetic field in the large part of the phase diagram. We predict reversal of the magnetic dependence of $P$ in the case of GaMo4S8 caused by the reversal of direction of the rhombohedral distortion.

cond-mat.str-el↗

arXiv2020

Quantum spin liquid and cluster Mott insulator phases in the Mo$_{3}$O$_{8}$ magnets

We unveil the microscopic origin of largely debated magnetism in the Mo$_{3}$O$_{8}$ cluster systems. Upon considering an extended Hubbard model at 1/6 filling on the anisotropic kagomé lattice formed by the Mo atoms, we argue that its ground state is determined by the competition between kinetic energy and intersite Coulomb interactions, which is controlled by the trimerisation of the kagomé lattice into the Mo$_{3}$O$_{13}$ clusters. Based on first-principles calculations, we show that the strong interaction limit is realised in LiZn$_{2}$Mo$_{3}$O$_{8}$ revealing a plaquette charge order with unpaired spins at the resonating hexagons, whose origin is solely related to the opposite signs of intracluster and intercluster hoppings, in contrast to all previous scenarios. On the other hand, both Li$_{2}$InMo$_{3}$O$_{8}$ and Li$_{2}$ScMo$_{3}$O$_{8}$ are demonstrated to fall into the weak interaction limit where the electrons are well localised at the Mo$_{3}$O$_{13}$ clusters. While the former is found to exhibit long-range antiferromagnetic order, the latter is more likely to reveal short-range order with quantum spin liquid-like excitations. Our results not only reproduce most of the experimentally observed features of these unique materials, but will also help to describe various properties in other quantum cluster magnets.

cond-mat.str-el↗

arXiv2019

Microscopic theory of electric polarization induced by skyrmionic order in GaV$_{4}$S$_{8}$

The lacunar spinel GaV$_{4}$S$_{8}$ was recently suggested to be a prototype multiferroic material hosting skyrmion lattice states with a sizeable polarization $\boldsymbol{P}$ coupled to magnetic order. We explain this phenomenon on the microscopic level. On the basis of density functional theory, we construct an effective model describing the behavior of magnetically active electrons in a weakly coupled lattice formed by molecular orbitals of the (V$_{4}$S$_{4}$)$^{5+}$ clusters. By applying superexchange theory combined with the Berry-phase theory for $\boldsymbol{P}$, we derive a compass model relating the energy and polarization change with the directions of spins $\boldsymbol{e}_{i}$ in magnetic bonds. We argue that, although each skyrmion layer is mainly formed by superexchange interactions in the same plane, the spin-dependence of $\boldsymbol{P}$ arises from the stacking misalignment of such planes in the perpendicular direction, which is inherent to the lacunar spinel structure. We predict a strong competition of isotropic, $\sim \boldsymbol{e}_{i}\boldsymbol{e}_{j}$, and antisymmetric, $\sim \boldsymbol{e}_{i} \times \boldsymbol{e}_{j}$, contributions to $\boldsymbol{P}$ that explains the experimentally observed effect.

cond-mat.str-el↗

arXiv2018

Realization of anisotropic compass model on the diamond lattice of Cu$^{2+}$ in CuAl$_2$O$_4$

Spin-orbit (SO) Mott insulators are regarded as a new paradigm of magnetic materials, whose properties are largely influenced by SO coupling and featured by highly anisotropic bond-dependent exchange interactions between the spin-orbital entangled Kramers doublets, as typically manifested in $5d$ iridates. Here, we propose that a very similar situation can be realized in cuprates when the Cu$^{2+}$ ions reside in a tetrahedral environment, like in spinel compounds. Using first-principles electronic structure calculations, we construct a realistic model for the diamond lattice of the Cu$^{2+}$ ions in CuAl$_2$O$_4$ and show that the magnetic properties of this compound are largely controlled by anisotropic compass-type exchange interactions that dramatically modify the magnetic ground state by lifting the spiral spin-liquid degeneracy and stabilizing a commensurate single-$\boldsymbol{q}$ spiral.

cond-mat.str-el↗

arXiv2018

Intrinsic spin orbit torque in a single domain nanomagnet

We present theoretical studies of the intrinsic spin orbit torque (SOT) in a single domain ferromagnetic layer with Rashba spin-orbit coupling (SOC) using the non-equilibrium Green's function formalism for a model Hamiltonian. We find that, to the first order in SOC, the intrinsic SOT has only the field-like torque symmetry and can be interpreted as the longitudinal spin current induced by the charge current and Rashba field. We analyze the results in terms of the material related parameters of the electronic structure, such as band filling, band width, exchange splitting, as well as the Rashba SOC strength. On the basis of these numerical and analytical results, we discuss the magnitude and sign of SOT. Our results show that the different sign of SOT in identical ferromagnetic layers with different supporting layers, e.g. Co/Pt and Co/Ta, could be attributed to electrostatic doping of the ferromagnetic layer by the support.

cond-mat.mes-hall↗

arXiv2017

Spin Hall and spin swapping torques in diffusive ferromagnets

A complete set of the generalized drift-diffusion equations for a coupled charge and spin dynamics in ferromagnets in the presence of extrinsic spin-orbit coupling is derived from the quantum kinetic approach, covering major transport phenomena, such as the spin and anomalous Hall effects, spin swapping, spin precession and relaxation processes. We argue that the spin swapping effect in ferromagnets is enhanced due to spin polarization, while the overall spin texture induced by the interplay of spin-orbital and spin precessional effects displays a complex spatial dependence that can be exploited to generate torques and nucleate/propagate domain walls in centrosymmetric geometries without use of external polarizers, as opposed to the conventional understanding of spin-orbit mediated torques.

cond-mat.mes-hall↗

arXiv2017

Heisenberg-exchange-free nanoskyrmion mosaic

Isotropic Heisenberg exchange naturally appears as the main interaction in magnetism, usually favouring long-range spin-ordered phases. The anisotropic Dzyaloshinskii-Moriya interaction arises from relativistic corrections and is a priori much weaker, even though it may sufficiently compete with the isotropic one to yield new spin textures. Here, we challenge this well-established paradigm, and propose to explore a Heisenberg-exchange-free magnetic world. There, the Dzyaloshinskii-Moriya interaction induces magnetic frustration in two dimensions, from which the competition with an external magnetic field results in a new mechanism producing skyrmions of nanoscale size. The isolated nanoskyrmion can already be stabilized in a few-atom cluster, and may then be used as LEGO block to build a large magnetic mosaic. The realization of such topological spin nanotextures in sp- and p-electron compounds or in ultracold atomic gases would open a new route toward robust and compact magnetic memories.

cond-mat.mes-hall↗

arXiv2016

Role of direct exchange and Dzyaloshinskii-Moriya interactions in magnetic properties of graphene derivatives: C$_2$F and C$_2$H

According to the Lieb's theorem the ferromagnetic interaction in graphene-based materials with bipartite lattice is a result of disbalance between the number of sites available for $p_z$ electrons in different sublattices. Here, we report on another mechanism of the ferromagnetism in functionalized graphene that is the direct exchange interaction between spin orbitals. By the example of the single-side semihydrogenated (C$_2$H) and semifluorinated (C$_2$F) graphene we show that such a coupling can partially or even fully compensate antiferromagnetic character of indirect exchange interactions reported earlier [Phys. Rev. B {\bf 88}, 081405(R) (2013)]. As a result, C$_2$H is found to be a two-dimensional material with the isotropic ferromagnetic interaction and negligibly small magnetic anisotropy, which prevents the formation of the long-range magnetic order at finite temperature in accordance with the Mermin-Wagner theorem. This gives a rare example of a system where direct exchange interactions play a crucial role in determining a magnetic structure. In turn, C$_2$F is found to be at the threshold of the antiferromagnetic-ferromagnetic instability, which in combination with the Dzyaloshinskii-Moriya interaction can lead to a skyrmion state.

cond-mat.str-el↗

arXiv2016

Spin-orbit coupling and magnetic interactions in Si(111):{C,Si,Sn,Pb}

We study the magnetic properties of the adatom systems on a semiconductor surface Si(111):\{C,Si,Sn,Pb\} - ($\sqrt{3} \times \sqrt{3}$). On the basis of all-electron density functional theory calculations we construct effective low-energy models taking into account spin-orbit coupling and electronic correlations. In the ground state the surface nanostructures are found to be insulators with the non-collinear 120$^{\circ}$ Néel (for C, Si, Sn monolayer coverages) and 120$^{\circ}$ row-wise (for Pb adatom) antiferromagnetic orderings. The corresponding spin Hamiltonians with anisotropic exchange interactions are derived by means of the superexchange theory and the calculated Dzyaloshinskii-Moriya interactions are revealed to be very strong and compatible with the isotropic exchange couplings in the systems with Sn and Pb adatoms. To simulate the excited magnetic states we solve the constructed spin models by means of the Monte Carlo method. At low temperatures and zero magnetic field we observe complex spin spiral patterns in Sn/Si(111) and Pb/Si(111). On this basis the formation of antiferromagnetic skyrmion lattice states in adatom $sp$ electron systems in strong magnetic fields is discussed.

cond-mat.str-el↗

arXiv2016

First-principles study of the magnetic ground state in kagome francisites Cu3Bi(SeO3)2O2X (X=Cl, Br)

We explore magnetic behavior of kagome francisites Cu3Bi(SeO3)2O2X (X = Cl and Br) using first-principles calculations. To this end, we propose an approach based on the Hubbard model in the Wannier functions basis constructed on the level of local-density approximation (LDA). The ground-state spin configuration is determined by a Hartree-Fock solution of the Hubbard model both in zero magnetic field and in applied magnetic fields. Additionally, parameters of an effective spin Hamiltonian are obtained by taking into account the hybridization effects and spin-orbit coupling. We show that only the former approach, the Hartree-Fock solution of the Hubbard model, allows for a complete description of the anisotropic magnetization process. While our calculations confirm that the canted zero-field ground state arises from a competition between ferromagnetic nearest-neighbor and antiferromagnetic next-nearest-neighbor couplings in the kagome planes, weaker anisotropic terms are crucial for fixing spin directions and for the overall magnetization process. We thus show that the Hartree-Fock solution of an electronic Hamiltonian is a viable alternative to the analysis of effective spin Hamiltonians when a magnetic ground state and effects of external field are considered.

cond-mat.str-el↗

arXiv2014

Spin dependence of ferroelectric polarization in the double exchange model for manganites

The double exchange (DE) model is systematically applied for studying the coupling between ferroelectric (FE) and magnetic orders in several prototypical types of multiferroic manganites. The model was constructed for the magnetically active Mn $3d$ bands in the basis of Wannier functions and include the effect of screened on-site Coulomb interactions. The essence of our approach for the FE polarization is to use the Berry phase theory, formulated in terms of occupied Wannier functions, and to evaluate the asymmetric spin-dependent change of these functions in the framework of the DE model. This enables us to quantify the effect of the magnetic symmetry breaking and derive several useful expressions for the electronic polarization ${\bf P}$, depending on the relative directions of spins. The proposed theory is applied to the solution of three major problems: (i) The magnetic-state dependence of ${\bf P}$ in hexagonal manganites; (ii) The microscopic relationship between canted ferromagnetism and ${\bf P}$ in monoclinic BiMnO$_3$; (iii) The origin of FE activity in orthorhombic manganites. We show that for an arbitrary noncollinear magnetic structure, propagating along the orthorhombic $\boldsymbol{b}$ axis and antiferromagnetically coupled $\boldsymbol{c}$, ${\bf P}$ can be obtained by scaling the one of the E-phase with the prefactor depending only on the relative directions of spins and being the measure of the spin inhomogeneity. This picture works equally well for the twofold (HoMnO$_3$) and fourfold (TbMnO$_3$) periodic manganites. The basic difference is that the twofold periodic magnetic structure is strongly inhomogeneous, that leads to large ${\bf P}$. On the contrary, the fourfold periodic magnetic structure can be viewed as a moderately distorted homogeneous spin spiral, which corresponds to weaker ${\bf P}$.

cond-mat.str-el↗

arXiv2013

Orbital magnetization of insulating perovskite transition-metal oxides with the net ferromagnetic moment in the ground state

Modern theory of the orbital magnetization is applied to the series of insulating perovskite transition metal oxides (orthorhombic YTiO$_3$, LaMnO$_3$, and YVO$_3$, as well as monoclinic YVO$_3$), carrying a net ferromagnetic (FM) moment in the ground state. For these purposes, we use an effective Hubbard-type model, derived from the first-principles electronic-structure calculations and describing the behavior of magnetically active states near the Fermi level. The solution of this model in the mean-field Hartree-Fock approximation with the relativistic spin-orbit coupling typically gives us a distribution of the local orbital magnetic moments, which are related to the site-diagonal part of the density matrix $\hat{\cal D}$ by the "standard" expression $\boldsymbolμ^0 = - μ_{\rm B} \mathrm{Tr} \{ \hat{\textbf{L}} \hat{\cal D} \}$ and which are usually well quenched by the crystal field. In this work, we evaluate "itinerant" corrections $Δ\boldsymbol{\cal M}$ to the net FM moment, suggested by the modern theory. We show that these corrections are small and in most cases can be neglected. Nevertheless, the most interesting aspect of our analysis is that, even for these compounds, which are typically regarded as normal Mott insulators, the "itinerant" corrections reveal a strong $\textbf{k}$-dependence in the reciprocal space, following the behavior of Chern invariants. Therefore, the small value of $Δ\boldsymbol{\cal M}$ is the result of strong cancelation of relatively large contributions, coming from different parts of the Brillouin zone. We discuss details as well as possible implications of this cancelation, which depends on the crystal structure as well as the type of the magnetic ground state.

cond-mat.mtrl-sci↗

arXiv2013

Double-exchange theory of ferroelectric polarization in orthorhombic manganites with twofold periodic magnetic texture

We argue that many aspects of improper ferroelectric activity in orthorhombic manganites can be rationalized by considering the limit of infinite intra-atomic splitting between the majority- and minority-spin states (or the double exchange limit), which reduces the problem to the analysis of a spinless double exchange (DE) Hamiltonian. We apply this strategy to the low-energy model, derived from the first-principles calculations, and combine it with the Berry-phase theory of electric polarization. We start with the simplest two-orbital model, describing the behavior of the eg bands, and apply it to the E-type antiferromagnetic (AFM) phase, which in the DE limit effectively breaks up into one-dimensional zigzag chains. We derive an analytical expression for the electronic polarization (Pel) and explain how it depends on the orbital ordering and the energy splitting Delta between eg states. Then, we evaluate parameters of this model, starting from a more general five-orbital model for all Mn 3d bands and constructing a new downfolded model for the eg bands. From the analysis of these parameters, we conclude that the behavior of Pel in realistic manganites corresponds to the limit of large Delta. We further utilize this property in order to derive an analytical expression for Pel in a general two-fold periodic magnetic texture, based on the five-orbital model and the perturbation-theory expansion for the Wannier functions in the first order of 1/Delta. This expression explains the functional dependence of Pel on the relative directions of spins. Furthermore, it suggests that Pel is related to the asymmetry of the transfer integrals, which should simultaneously have symmetric and antisymmetric components. Finally, we explain how the polarization can be switched between orthorhombic directions a and c by inverting the zigzag AFM texture in every second ab plane.

cond-mat.str-el↗