In this work we study the Double Exchange-Holstein (DE-H) model with an electron-phonon interaction $γ$ coupled to magnetism. The analysis is performed combining a mean-field approximation for the double exchange interaction and the Lang-Firsov transformation for the electron-phonon interaction. Discontinuous magnetic transitions appear when the dependence of $g$ with $m$ is sufficiently large, resembling those experimentally observed in manganites. We observe that the characteristic resistivity peak that arises near the critical temperature appears for broad ranges of the system parameter values, unlike what occurs in a constant--$γ$ model.
We study a two-dimensional Hubbard-Holstein model with phonons treated in the adiabatic limit. A Hartree-Fock decomposition is employed for the Hubbard term. A range of electronic densities are discussed with special emphasis on the quarter-filling ($n=0.5$). We argue that the quarter-filled system is relevant for the electronic properties observed at the interface between LaAlO$_3$ and SrTiO$_3$, where half-electron per unit cell is transferred to the TiO$_2$ layer as a consequence of the polar discontinuity at the interface. In addition to presenting the overall phase diagrams, we identify a…
Based on the Holstein double-exchange model and a highly efficient single cluster Monte Carlo approach we study the interplay of double-exchange and polaron effects in doped colossal magneto-resistance (CMR) manganites. The CMR transition is shown to be appreciably influenced by lattice polaron formation.
We study the Holstein-Double Exchange model in three dimensions in the presence of substitutional disorder. Using a new Monte Carlo technique we establish the phase diagram of the clean model and then focus on the effect of varying electron-phonon coupling and disorder at fixed electron density. We demonstrate how extrinsic disorder controls the interplay of lattice polaron effects and spin fluctuations and leads to widely varying regimes in transport. Our results on the disorder dependence of the ferromagnetic T_c and metal-insulator transitions bear direct comparison to data on the `optimall…
In this paper we present results on the disordered Holstein-Double Exchange model, explicitly in three dimension and `metallic' densities, obtained by using a recently developed Monte Carlo approach. Following up on our earlier paper, cond-mat/0406085, here we provide a detailed microscopic picture of the thermally driven metal-insulator transition (MIT) that arises close to the ferromagnet to paramagnet transition in this problem. This paper is focused mainly on the `diagnostics', clarifying the origin of the effective disorder that drives the MIT in this system. To that effect, we provide re…
We study the Kondo lattice model which is modified by the Holstein term, involving both the Kondo exchange coupling and the electron-phonon coupling constants, characterized by $J$ and $g$, respectively. The model is solved by employing the dynamical mean-field theory in conjunction with exact diagonalization technique. A zero temperature phase diagram of symmetry unbroken states at half filling is mapped out which exhibits an interplay between the two interactions and accounts for both spin and charge fluctuations. When the Kondo exchange coupling is dominant the system is in Kondo insulator …
Calculations of one-electron spectral functions, optical conductivity and spin-wave energy in the Holstein double-exchange model are made using the many-body coherent potential approximation. Satisfactory agreement is obtained with angle-resolved photoemission results on La_1.2Sr_1.8Mn_2O_7 and optical measurements on Nd_0.7Sr_0.3MnO_3. A pseudogap in the one-electron spectrum at the Fermi level plays an important role in both systems, but a small-polaron band is only predicted to exist in the La system. A rigorous upper bound on spin-wave energies at T=0 is derived. The spin-wave stiffness co…
A many-body coherent potential approximation (CPA) previously developed for the double exchange (DE) model is extended to include coupling to local quantum phonons. The Holstein-DE model studied (equal to the Holstein model for zero Hund coupling) is considered to be a simple model for the colossal magnetoresistance manganites. We concentrate on effects due to the quantisation of the phonons, such as the formation of polaron subbands. The electronic spectrum and resistivity are investigated for a range of temperature and electron-phonon coupling strengths. Good agreement with experiment is fou…
A possible origin of the high-temprature superconductivity in cuprates has been suggested. It is supposed that electron-phonon interaction determines the strong correlation narrowing of the electron band. It provides the conditions for the formation of a singlet electron pair coupled by exchange interaction. For the pure t-J model it has been proved that these electron pairs are destroyed by a strong effective kinematic field. The detailed analysis of an influence of the Holstein polaron excitations upon normal and superconducting properties of the strongly correlated electrons was made. A cal…
The fluctuation exchange (FLEX) approximation is applied to study the Holstein-Hubbard model. Due to the retarded nature of the phonon-mediated electron-electron interaction, neither fast Fourier transform (FFT) nor previously developed NRG methods for Hubbard-type purely electronic models are applicable, while brute force solutions are limited by the demands on computational time and storage which increase rapidly at low temperature $T$. Here,we describe a new numerical renormalization group (NRG) technique to solve the FLEX equations efficiently. Several orders of magnitude of CPU time and s…
In recent years, the optical control of exchange interactions has emerged as an exciting new direction in the study of the ultrafast optical control of magnetic order. Here we review recent theoretical works on antiferromagnetic systems, devoted to i) simulating the ultrafast control of exchange interactions, ii) modeling the strongly nonequilibrium response of the magnetic order and iii) the relation with relevant experimental works developed in parallel. In addition to the excitation of spin precession, we discuss examples of rapid cooling and the control of ultrafast coherent longitudinal s…
We derive the exact solution for the optical conductivity $σ(ω)$ of one hole in the Holstein-t-J model in the framework of dynamical mean-field theory (DMFT). We investigate the magnetic and phonon features associated with polaron formation as a function of the exchange coupling $J$, of the electron-phonon interaction $λ$ and of the temperature. Our solution directly relates the features of the optical conductivity to the excitations in the single-particle spectral function, revealing two distinct mechanisms of closing and filling of the optical pseudogap that take place upon varying the micro…
The ability to tune exchange (magnetic) interactions between 3d transition metals in perovskite structures has proven to be a powerful route to discovery of novel properties. Here we demonstrate that the introduction of 3d-5d exchange pathways in double perovskites enables additional tunability, a result of the large spatial extent of 5d wave functions. Using x-ray probes of magnetism and structure at high pressure, we show that compression of Sr2FeOsO6 drives an unexpected continuous change in the sign of Fe-Os exchange interactions and a transition from antiferromagnetic to ferrimagnetic ord…
To discuss the interplay of electronic and lattice degrees of freedom in systems with strong Coulomb correlations we have performed an extensive numerical study of the two-dimensional Holstein t-J model. The model describes the interaction of holes, doped in a quantum antiferromagnet, with a dispersionsless optical phonon mode. We apply finite-lattice Lanczos diagonalization, combined with a well-controlled phonon Hilbert space truncation, to the Hamiltonian. The focus is on the dynamical properties. In particular we have evaluated the single-particle spectral function and the optical conducti…
Focusing on the hole-doped two-dimensional systems of strongly correlated electrons, we examine geometric phases acquired by electronic wave functions as a result of polaron transport around a closed loop. For this study we apply the Lanczos exact diagonalization method to Holstein-Hubbard, Holstein-$tJ$, and Holstein-$tJ_z$ models in order to reveal various aspects of geometric phases. We demonstrate that transverse spin fluctuations are responsible for the generation of nontrivial geometric phases. From the exchange symmetry of polarons we find that the statistical transmutation of polarons …
Using recently developed numerical method we compute charge stiffness and optical conductivity of the t-J model coupled to optical phonons. Coherent hole motion is most strongly influenced by the electron-phonon coupling within the physically relevant regime of the exchange interaction. We find unusual non-monotonous dependence of the charge stiffness as a function of the exchange coupling near the crossover to the strong electron-phonon coupling regime. Optical conductivity in this regime shows a two-peak structure. The low-frequency peak represents local magnetic excitation, attached to the …
Photoirradiation effects in correlated electrons coupled with localized spins are studied based on the extended double-exchange model. In particular, we examine melting of an antiferromagnetic (AFM) charge order insulating state by varying the light intensity. When intense light is irradiated, the AFM insulating characteristics are strengthened, rather than change into the ferromagnetic metallic characteristic, which are expected from the conventional double exchange interaction when carriers are introduced by weak light irradiation or chemical doping. This provides a new principle for optical…
We present a density functional theory (DFT) for lattice models with local electron-electron (e-e) and electron-phonon (e-ph) interactions. Exchange-correlation potentials are derived via dynamical mean field theory for the infinite-dimensional Bethe lattice, and analytically for an isolated Hubbard-Holstein site. These potentials exhibit discontinuities as a function of the density, which depend on the relative strength of the e-e and e-ph interactions. By comparing to exact benchmarks, we show that the DFT formalism gives a good description of the linear conductance and real-time dynamics.
Magnetic exchange couplings can be tuned by coupling to periodic light, where the frequency and amplitude are typically varied: a process known as Floquet engineering. The polarization of the light is also important, and in this paper, we show how different polarizations, including several types of unpolarized light, can tune the exchange couplings in distinct ways. Using unpolarized light, for example, it is possible to tune the material without breaking either time-reversal or any lattice symmetries. To illustrate these effects generically, we consider single-band Hubbard models at half-fill…
A review of fundamental works by Shubin and Vonsovsky on the formulation of the polar and s-d(f) exchange models is given. Their ideas are compared with subsequent developments in the theory of magnetism in d- and f-metals and their compounds. Modern approaches including different slave-boson and slave-fermion representations, formation of exotic quasiparticles etc. are discussed. Internal connections between various many-electron models (the Heisenberg, Hubbard, t-J, Anderson Hamiltonians) are presented. Description of anomalous rare-earth and actinide compounds (Kondo lattices, systems with …
Despite being relevant to better understand the properties of honeycomb-like systems, as graphene-based compounds, the electron-phonon interaction is commonly disregarded in theoretical approaches. That is, the effects of phonon fields on \textit{interacting} Dirac electrons is an open issue, in particular when investigating long-range ordering. Thus, here we perform unbiased quantum Monte Carlo simulations to examine the Hubbard-Holstein model (HHM) in the half-filled honeycomb lattice. By performing careful finite-size scaling analysis, we identify semimetal-to-insulator quantum critical poi…
An introduction is given to the many-body coherent potential approximation (CPA) for the double-exchange (DE) model and the Holstein-DE model, the latter including coupling of the electrons to local phonons as well as to local spins. It is shown how the method can treat the local spins and phonons quantum-mechanically and how it is equivalent to dynamical mean field theory in the classical limit. In the Holstein-DE model a full discussion is given of the cross-over from weak electron-phonon coupling through intermediate coupling, where small-polaron bands begin to appear, to strong coupling wh…
A novel approach to electronic correlations in magnetic crystals which takes into account a dynamical many-body effects is present. In order to to find a frequency dependence of the electron self energy, an effective quantum-impurity many-particle problem need to be solved within the dynamical mean-field theory. The numerically exact QMC-scheme and the spin-polarized fluctuation exchange approximation are used for the self-consistent solution of this single-site many-particle problem. The calculations of effective exchange interaction parameters based on the realistic electronic structure of c…
We report a detailed study of the magnetization modulus as a function of temperature and applied magnetic field under varying angle in Sr$_{4}$Ru$_{3}$O$_{10}$ close to the metamagnetic transition at $H_{c}\backsimeq 2.5\,$T for $H \perp c$. We confirm that the double-feature at $H_{c}$ is robust without further splitting for temperatures below 1.8 K down to 0.48 K. The metamagnetism in Sr$_{4}$Ru$_{3}$O$_{10}$ is accompanied by a reduction of the magnetic moment in the plane of rotation and large field-hysteretic behavior. The double anomaly shifts to higher fields by rotating the field from …
We study the effects of short-range correlated disorder arising from chemical dopants or local lattice distortions, on the ferromagnetism of 3d double exchange systems. For this, we integrate out the carriers and treat the resulting disordered spin Hamiltonian within local random phase approximation, whose reliability is shown by direct comparison with Monte Carlo simulations. We find large scale inhomogeneities in the charge, couplings and spin densities. Compared with the homogeneous case, we obtain larger Curie temperatures ($T_{C}$) and very small spin stiffnesses ($D$). As a result, large…
Cubic double perovskites that host heavy ions with total angular momentum J = 2 can exhibit a singular magnetic state epitomized by a lone octupole and bulk ferro-type magnetism. It exists in the Chen - Balents Hamiltonian with a quadrupole interaction and competing exchange forces between the ions. Our symmetry inspired analysis mirrors the Dzyaloshinskii - Man'ko theory of latent antiferromagnetic ordering, and a 3-k collinear structure. Experimental tests of the singular state include neutron and x-ray Bragg diffraction.
The quest for Kitaev quantum spin liquids has led to great interest in honeycomb quantum magnets with strong spin-orbit coupling. It has been recently proposed that even Mott insulators with $3d$ transition metal ions, having nominally weak spin-orbit coupling, can realize such exotic physics. Motivated by this, we study the rhombohedral honeycomb cobaltates CoTiO$_3$, BaCo$_2$(PO$_4$)$_2$, and BaCo$_2$(AsO$_4$)$_2$, using $\textit{ab initio}$ density functional theory, which takes into account realistic crystal field distortions and chemical information, in conjunction with exact diagonalizat…
The huge spin precession frequency observed in recent experiments with spin-polarized beams of hot electrons shot through magnetized films is interpreted as being caused by Zeeman coupling of the electron spins to the so-called Weiss exchange field in the film. A "Stern-Gerlach experiment" for electrons moving through an inhomogeneous exchange field is proposed. The microscopic origin of exchange interactions and of large mean exchange fields, leading to different types of magnetic order, is elucidated. A microscopic derivation of the equations of motion of the Weiss exchange field is presente…
Hexagonal alpha-Ru trichloride single crystals exhibit a strong magnetic anisotropy and we show that upon applying fields up to 14 T in the honeycomb plane the successive magnetic order at T1 = 14 K and T2 = 8 K could be completely suppressed whereas in the perpendicular direction the magnetic order is robust. Furthermore the field dependence of chi(T) implies coexisting ferro- and antiferromagnetic exchange between in-plane components of Ru^3+-spins, whereas for out-of-plane components a strong antiferromagnetic exchange becomes evident. 101^Ru zero-field nuclear magnetic resonance in the ord…
We consider two partially frustrated S = 1/2 antiferromagnetic spin systems on the triangular and pentagonal lattices. In an elementary plaquette of the two lattices, one bond has exchange interaction strength $α$ ($α\leq 1$) whereas all other bonds have exchange interaction strength unity. We show that for $α$ less than a critical value $α_{c}$, collinear Néel-type ordering is possible in the ground state. The ground state energy and the excitation spectrum have been determined using linear spin wave theory based on the Holstein-Primakoff transformation.
Inelastic neutron scattering measurements on the low energy spin waves in CaFe2As2 show that the magnetic exchange interactions in the Fe layers are exceptionally large and similar to the cuprates. However, the exchange between layers is ~10% of the coupling in the layers and the magnetism is more appropriately categorized as anisotropic three-dimensional, in contrast to the two-dimensional cuprates. Band structure calculations of the spin dynamics and magnetic exchange interactions are in good agreement with the experimental data.
Elementary excitations in the multipole ordered state, which models the phase III in CeB6, are investigated by means of a generalized Holstein-Primakoff formalism. When different kinds of nearest-neighbor exchange interactions between multipoles are comparable to each other, orbital-flip excitations exhibit almost one-dimensional dispersion along the z axis. With high symmetry of the interactions, zero modes appear due to the macroscopic degeneracy of the ground state. The next-nearest-neighbor dipole-dipole interaction, which stabilizes the magnetic order of the phase III in CeB6, lifts the d…
A comprehensive study of impurity-induced magnetism in nonmagnetically (Mg${}^{2+}$) and magnetically (Co${}^{2+}$) doped PbNi${}_{2}$V${}_{2}$O${}_{8}$ compounds is given, using both macroscopic dc susceptibility and local-probe electron spin resonance (ESR) techniques. Magnetic coupling between impurity-liberated spins is estimated from a linewidth of low-temperature ESR signal in Mg-doped samples. In addition, in the case of magnetic cobalt dopants the impurity-host magnetic exchange is evaluated from the Co-induced contribution to the linewidth in the paramagnetic phase. The experimentally…
Magnetism in single-side hydrogenated (C$_2$H) and fluorinated (C$_2$F) graphene is analyzed in terms of the Heisenberg model with parameters determined from first principles. We predict a frustrated ground state for both systems, which means the instability of collinear spin structures and sheds light on the absence of a conventional magnetic ordering in defective graphene demonstrated in recent experiments. Moreover, our findings suggest a highly correlated magnetic behavior at low temperatures offering the possibility of a spin-liquid state.
The electronic properties of the polar interface between insulating oxides is a subject of great current interest. An exciting new development is the observation of robust magnetism at the interface of two non-magnetic materials LaAlO_3 (LAO) and SrTiO_3 (STO). Here we present a microscopic theory for the formation and interaction of local moments, which depends on essential features of the LAO/STO interface. We show that correlation-induced moments arise due to interfacial splitting of orbital degeneracy. We find that gate-tunable Rashba spin-orbit coupling at the interface influences the exc…
Motivated by the recent wealth of exotic magnetic phases emerging in two-dimensional frustrated lattices, we investigate the origin of possible magnetism in the monolayer family of triangular lattice materials $MX_2$ ($M$={V, Mn, Ni}, $X$={Cl, Br, I}). We first show that consideration of general properties such as filling and hybridization enables to formulate trends for the most relevant magnetic interaction parameters. In particular, we observe that the effects of spin-orbit coupling (SOC) can be effectively tuned through the ligand elements as the considered 3$d$ transition metal ions do no…
The magnetism of ordered and disordered La$_2$NiMnO$_6$ is explained using a model involving double exchange and superexchange. The concept of majority spin hybridization in the large coupling limit is used to explain the ferromagnetism of La$_2$NiMnO$_6$ as compared to the ferrimagnetism of Sr$_{2}$FeMoO$_{6}$. The ferromagnetic insulating ground state in the ordered phase is explained. The essential role played by the Ni-Mn superexchange between the Ni $e_{g}$ electron spins and the Mn $t_{2g}$ core electron spins in realizing this ground state, is outlined. In presence of antisite disorder,…
First-principles calculations and a model consideration of magnetically frustrated layered material PdCrO$_2$ are performed. The results on the exchange parameters are in agreement with the experimental data on the Curie-Weiss temperature ($θ$). We show that experimentally observed strong suppression of the Néel temperature ($T_N$) in comparison with the Curie-Weiss temperature is due to three main factors. First, as expected, this is connected with the layered structure and relatively small exchange interaction along the $c$ axis. Second, deformation of the ideal in-plane 120$^{\circ}$ magnet…
Magnetism-induced negative thermal expansion (NTE) observed in inverse perovskite antiferromagnets Mn3AN (A=Zn, Ga, etc.) is theoretically studied by a classical spin model with competing bond-length-dependent exchange interactions. We numerically reproduce the crystal-volume expansion upon cooling triggered by a non-coplanar antiferromagnetic order and show that the expansion occurs so as to maximize an energy gain of the nearest-neighbor antiferromagnetic interactions. This mechanism is not specific to inverse perovskite magnets and might also be expected in magnets with other crystal struct…
Understanding the magnetism and its possible correlations to the topological properties has emerged as a forefront and difficult topic in studying magnetic Weyl semimetals. Co$_{3}$Sn$_{2}$S$_{2}$ is a newly discovered magnetic Weyl semimetal with a kagome lattice of cobalt ions and has triggered intense interest for rich fantastic phenomena. Here, we report the magnetic exchange couplings of Co$_{3}$Sn$_{2}$S$_{2}$ using inelastic neutron scattering and two density functional theory (DFT) based methods: constrained magnetism and multiple-scattering Green's function methods. Co$_{3}$Sn$_{2}$S$…
We present exact solutions, mainly analytical, for the two-site double-exchange-Holstein model, that allow us to draw a complete picture of the role of both phonon and spin quantum fluctuations in determining the short-range correlations in the manganites. We provide analytical solutions of the model for arbitrary electron-phonon coupling and phonon frequency, for $S=1/2$ and for the classical spin limit $S=\infty$, and compare these results with numerical diagonalization of the realistic $S=3/2$ case. The comparison reveals that the realistic case $S=3/2$ is not well described by the classica…
We have performed magnetic susceptibility, heat capacity, muon spin relaxation, and neutron scattering measurements on three members of the family Ba3MRu2O9, where M = In, Y and Lu. These systems consist of mixed-valence Ru dimers on a triangular lattice with antiferromagnetic interdimer exchange. Although previous work has argued that charge order within the dimers or intradimer double exchange plays an important role in determining the magnetic properties, our results suggest that the dimers are better described as molecular units due to significant orbital hybridization, resulting in one sp…
Charge and spin-Peierls instabilities in quarter-filled (n=1/2) compounds consisting of coupled ladders and/or zig-zag chains are investigated. Hubbard and t-J models including local Holstein and/or Peierls couplings to the lattice are studied by numerical techniques. Next nearest neighbor hopping and magnetic exchange, and short-range Coulomb interactions are also considered. We show that, generically, these systems undergo instabilities towards the formation of Charge Density Waves, Bond Order Waves and (generalized) spin-Peierls modulated structures. Moderate electron-electron and electron-…
Iridates are characterized by a fascinating interplay of spin-orbit and electron-electron interactions. The honeycomb-lattice materials A2IrO3 (A=Na,Li) have been proposed to realize pseudospin-1/2 Mott insulating states with strongly anisotropic exchange interactions, described by the Heisenberg-Kitaev model, but other scenarios involving longer-range exchange interactions or more delocalized electrons have been put forward as well. Here we study the influence of non-magnetic doping, i.e., depleted moments, on the magnetic properties of experimentally relevant variants of the Heisenberg-Kitae…
The magnetic excitations of the iron pnictides are explained within a degenerate double-exchange model. The local-moment spins are coupled by superexchanges $J_1$ and $J_2$ between nearest and next-nearest neighbors, respectively, and interact with the itinerant electrons of the degenerate $d_{xz}$ and $d_{yz}$ orbitals via a ferromagnetic Hund exchange. The latter stabilizes $(π,0)$ stripe antiferromagnetism due to emergent ferro-orbital order and the resulting kinetic energy gain by hopping preferably along the ferromagnetic spin direction. Taking the quantum nature of the spins into account…
We study the interplay of strong electron correlations and intra-triangle spin exchange at two-thirds filling of the single-orbital Hubbard model on the decorated honeycomb lattice using rotationally invariant slave bosons. We find that the spin exchange tunes between a spin-$1$ Mott insulator, a metal, and a spin-$0$ Mott insulator when the exchange is antiferromagnetic. The Mott insulators occur from effective intra-triangle multi-orbital interactions and are adiabatically connected to the ground state of an isolated triangle. An antiferromagnetic spin exchange, as determined by the Goodenou…
We present a theory based on Green's function formalism to study magnetism in disordered Heisenberg systems with long range exchange integrals. Disordered Green's function are decoupled within Tyablicov scheme and solved with a CPA method. The CPA method is the extension of Blackmann-Esterling-Beck approach to system with environmental disorder term which uses cumulant summation of the single-site non crossing diagrams. The crucial point is that we are able to treat simultaneously and self-consistently the RPA and CPA loops. It is shown that the summation of s-scattering contribution can alway…
We report on the experimental results of magnetic susceptibility, specific heat, electron spin resonance (ESR), and high-field magnetization measurements on a polycrystalline sample of the spin-$1/2$ distorted honeycomb-lattice antiferromagnet Cu$_2$(pymca)$_3$(ClO$_4$). Magnetic susceptibility shows a broad peak at about 25~K, which is typical of a low dimensional antiferromagnet, and no long range magnetic order is observed down to 0.6~K in the specific heat measurements. Magnetization curve up to 70~T at 1.4~K shows triple stepwise jumps. Assuming three different exchange bonds $J_{\rm A}$,…
Based on first-principles calculations, the evolution of the electronic and magnetic properties of transition metal dihalides MX$_2$ (M= V, Mn, Fe, Co, Ni; X = Cl, Br, I) is analyzed from the bulk to the monolayer limit. A variety of magnetic ground states is obtained as a result of the competition between direct exchange and superexchange. The results predict that FeX$_2$, NiX$_2$, CoCl$_2$ and CoBr$_2$ monolayers are ferromagnetic insulators with sizable magnetocrystalline anisotropies. This makes them ideal candidates for robust ferromagnetism at the single layer level. Our results also hig…
This study examines the effect of distorted triangular magnetic interactions in the Kagome lattice. Using a Holstein-Primakoff expansion, we determine the analytical solutions for classical energies and the spin-wave modes for various magnetic configurations. By understanding the magnetic phase diagram, we characterize the changes in the spin waves and examine the spin distortions of the ferromagnetic (FM), Antiferrimagnetic (AfM), and 120$^{\circ}$ phases that are produced by variable exchange interactions and lead to various non-collinear phases, which provides a deeper understanding of the …
The emergence of magnetic reconstructions at the interfaces of oxide heterostructures are often explained via subtle modifications in the electronic densities, exchange couplings, or strain. Here an additional possible route for induced magnetism is studied in the context of the (LaNiO$_3$)$_n$/(LaMnO$_3$)$_n$ superlattices using a hybrid tight-binding model. In the LaNiO$_3$ region, the induced magnetizations decouple from the intensity of charge leakage from Mn to Ni, but originate from the spin-filtered quantum confinement present in these nanostructures. In general, the induced magnetizati…
LiCrO2 is a 2D triangular antiferromagnet, isostructural with the common battery material LiCoO2 and a well-known Jahn-Teller antiferromagnet NaNiO2. As opposed to the latter, LiCrO2 exibits antiferromagnetic exchange in Cr planes, which has been ascribed to direct Cr-Cr d-d overlap. Using LDA and LDA+U first principles calculations I confirm this conjecture and show that (a) direct d-d overlap is indeed enhanced compared to isostructural Ni and Cr compounds, (b) p-d charge transfer gap is also enhanced, thus suppressing the ferromagnetic superexchange, (c) the calculated magnetic Hamiltonian …
We point out the emergence of magnetism from the interplay of electron quasi-itinerancy and quantum order by disorder in pyrochlore iridates. Like other Mott insulating iridates, the Ir$^{4+}$ ion in pyrochlore iridates develops an effective ${J=1/2}$ moment from the on-site spin-orbit coupling. We consider the generic symmetry-allowed exchange between these local moments on a pyrochlore lattice and obtain the mean-field phase diagram. Assuming the superexchange is mediated by direct and/or indirect electron hopping via intermediate oxygens, we derive the exchange interactions in the strong co…
We present a detailed study on the microscopic origin of magnetism in suspended and dielectrically embedded CrI$_3$ monolayer. To this end, we down-fold two distinct minimal generalized Hubbard models with different orbital basis sets from \emph{ab initio} calculations using the constrained random phase approximation. Within mean-field approximation, we show that these models are capable of describing the formation of localized magnetic moments in CrI$_3$ and of reproducing electronic properties of full \emph{ab initio} calculations. We utilize the magnetic force theorem to study microscopic m…
