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Iridium manganese (IrMn) is arguably the most important antiferromagnetic material for device applications due to its metallic nature, high Néel temperature, and exceptionally high magnetocrystalline anisotropy. Despite its importance, its magnetic properties are poorly understood due to its intrinsic complexity and the interplay between structural and magnetic properties. Here we present a unifying atomistic model of IrxMn(1-x) alloys which reproduces the key experimental facts of the material, while providing unprecedented understanding of the compositional and structural origins of its magnetic ground state and thermodynamic properties. We find that the Néel temperature is strongly dependent on the nature of the ground-state magnetic order which varies with x from a triangular to tetrahedral spin structure, leading to different levels of geometric spin frustration. The Néel temperature increases linearly with manganese concentration for the disordered phase, while the ordered phases show a peak for Ir50Mn50 followed by a decrease due to increased spin frustration. The ground-state tetrahedral spin structure of the disordered phase is composition independent for manganese concentrations in the 50-95% range, while the degree of spin order varies strongly in the same range. For low manganese concentrations, we find antiferromagnetic spin-glass and ferromagnetic ground-state spin structures. The magnetic anisotropy energy exhibits a complex dependence on the lattice symmetry, presenting easy-plane, cubic, and unconventional symmetries for the principal phases, and a similarly complex variation of magnitude. The complexity of behavior represents a dual blessing and a curse in that the properties of a particular sample depend strongly on the degree of order and composition, while also providing a large state space to engineer an antiferromagnet with optimal symmetry, magnetic anisotropy, and thermal stability. Such effects are important for the future development of nanoscale sensor devices and antiferromagnetic spintronics.

Antiferromagnetic spintronic devices have the potential to greatly outperform conventional ferromagnetic devices due to their ultrafast dynamics and high data density. A challenge in designing these devices is the control and detection of the orientation of the antiferromagnet. One of the most promising ways to achieve this is through the exchange bias effect. This is of particular importance in large-scale multigranular devices. Previously, due to the large system sizes, only micromagnetic simulations have been possible, with an assumed distribution of antiferromagnetic anisotropy directions and grain size. Here, we use an atomistic model where the distribution of antiferromagnetic anisotropy directions occurs naturally and where the exchange bias occurs due to the intrinsic disorder in the antiferromagnet. We perform large-scale simulations of exchange bias, generating realistic values of exchange bias. We find a strong temperature dependence of the exchange bias, in agreement with experimental observations, approaching zero at the blocking temperature of the antiferromagnet. We find that the experimentally observed increase in the coercivity at the blocking temperature occurs due to the superparamagnetic flipping of the antiferromagnet during the hysteresis loop cycle. We find a large discrepancy between the exchange bias predicted from a geometric model of the antiferromagnetic interface, indicating the importance of grain edge effects in multigranular exchange biased systems. The grain size dependence shows the expected peak due to a competition between the superparamagnetic nature of small grains and reduction in the statistical imbalance in the number of interfacial spins for larger grain sizes. Our simulations confirm the existence of single antiferromagnetic domains within each grain. The model gives insights into the physical origin of exchange bias and provides a route to developing optimized nanoscale antiferromagnetic spintronic devices.

Antiferromagnetic spintronic devices have the potential to outperform conventional ferromagnetic devices due to their ultrafast dynamics and high data density. A challenge in designing these devices is the control and detection of the orientation of the anti-ferromagnet. One of the most promising ways to achieve this is through the exchange bias effect. This is of particular importance in large scale multigranular devices. Due to the large system sizes, previously, only micromagnetic simulations have been possible, these have an assumed distribution of antiferromagnetic anisotropy directions. Here, we use an atomistic model where the distribution of antiferromagnetic anisotropy directions occurs naturally and the exchange bias occurs due to the intrinsic disorder in the antiferromagnet. We perform large scale simulations, generating realistic values of exchange bias. We find a strong temperature dependance of the exchange bias, which approaches zero at the blocking temperature while the coercivity has a peak at the blocking temeprature due to the superparamagnetic flipping of the antiferromagnet during the hysteresis loop. We find a large discrepancy between the exchange bias predicted from a geometric model of the antiferromagnetic interface indicating the importance of grain edge effects in multigranular exchange biased systems. The grain size dependence shows the expected peak due to a competition between the superparamagnetic nature of small grains and reduction in the statistical imbalance in the number of interfacial spins for larger grain sizes. Our simulations confirm the existence of single antiferromagnetic domains within each grain. The model gives insights into the physical origin of exchange bias and provides a route to developing optimised nanoscale antiferromagnetic spintronic devices.

Antiferromagnetic spintronic devices could offer ultrafast dynamics and a higher data density than conventional ferromagnetic devices. One of the challenges in designing such devices is the control and detection of the magnetization of the antiferromagnet due to its lack of stray fields, and this is often achieved through the exchange bias effect. In exchange biased systems, the pinned spins are known to comprise a small fraction of the total number of interface spins, yet their exact nature and physical origin has so far been elusive. Here we show that in the technologically important disordered γ-IrMn3-CoFe structure, the pinned spins arise from the small imbalance in the number of spins in each magnetic sublattice in the antiferromagnet due to the naturally occurring atomic disorder. These pinned spins are strongly coupled to the bulk antiferromagnet, explaining their stability. Moreover, we find that the ferromagnet strongly distorts the interface spin structure of the antiferromagnet, causing a large reversible interface magnetization that does not contribute to exchange bias but does increase the coercivity. We find that the uncompensated spins are not localized spins which occur due to point defects or domain walls but instead constitute a small motion of every antiferromagnet spin at the interface. This unexpected finding resolves one of the long-standing puzzles of exchange bias and provides a route to developing optimized nanoscale antiferromagnetic spintronic devices.

A unified model of molecular and atomistic spin dynamics is presented enabling simulations both in microcanonical and canonical ensembles without the necessity of additional phenomenological spin damping. Transfer of energy and angular momentum between the lattice and the spin systems is achieved by a coupling term based upon the spin-orbit interaction. The characteristic spectra of the spin and phonon systems are analyzed for different coupling strength and temperatures. The spin spectral density shows magnon modes together with the uncorrelated noise induced by the coupling to the lattice. The effective damping parameter is investigated showing an increase with both coupling strength and temperature. The model paves the way to understanding magnetic relaxation processes beyond the phenomenological approach of the Gilbert damping and the dynamics of the energy transfer between lattice and spins., 12 pages, 9 figures

In this work, we present evidence for the existence of a magnonic current on the sub-picosecond time-scale in a ferrimagnetic bilayer and its effect on ultrafast spin dynamics. The ferrimagnet, GdFeCo, is a material known to undergo ultrafast switching within 1-2ps after excitation with femtosecond laser pulses. Here, we show that the strong thermal gradients induced by applying femtosecond laser pulses and the presence of chemical inhomogeneities lead to local imbalances in the effective temperatures of the spins that produces a rapid transfer of spin angular momentum, which we interpret as an ultrafast spin Seebeck effect. We have quantified the typical magnon propagation in such a system. The results show ballistic magnon propagation with 30nm/ps velocities. The characteristic time scale of such magnon propagation indicates that this magnon transport can play an important role in switching, a crucial piece of understanding towards realising next generation data processing devices that operate at much higher frequencies., Comment: 6 pages, 4 figures

The magnetic anisotropy of antiferromagnets plays a crucial role in stabilizing the magnetization of many spintronic devices. In noncollinear antiferromagnets such as IrMn, the symmetry and temperature dependence of the effective anisotropy are poorly understood. Theoretical calculations and experimental measurements of the effective anisotropy constant for IrMn differ by two orders of magnitude, while the symmetry has been inferred as uniaxial in contradiction to the assumed relationship between crystallographic symmetry and temperature dependence of the anisotropy from the Callen-Callen law. In this Rapid Communication, we determine the effective anisotropy energy surface of L12-IrMn3 using an atomistic spin model and constrained Monte Carlo simulations. We find a unique cubiclike symmetry of the anisotropy not seen in ferromagnets and that metastable spin structures lower the overall energy barrier to a tenth of that estimated from simple geometrical considerations, removing the discrepancy between experiment and theory. The temperature scaling of the anisotropy energy barrier shows an exponent of 3.92, close to a uniaxial exponent of 3. Our results demonstrate the importance of noncollinear spin states on the thermal stability of antiferromagnets with consequences for the practical application of antiferromagnets in devices operating at elevated temperatures.

The magnetic anisotropy of antiferromagnets plays a crucial role in stabilising the magnetisation of many spintronic devices. In non-collinear antiferromagnets such as IrMn the symmetry and temperature dependence of the effective anisotropy are poorly understood. Theoretical and experimental calculations of the effective anisotropy constant for IrMn differ by two orders of magnitude, while the symmetry has been calculated as uniaxial in contradiction to the assumed relationship between crystallographic symmetry and temperature dependence of the anisotropy from the Callen-Callen law. In this letter we determine the effective anisotropy energy surface of \Lonetwo - \IrMn using an atomistic spin model and constrained Monte Carlo simulations. We find that meta-stable spin structures lower the overall energy barrier to a tenth of that estimated from simple geometrical considerations, significantly reducing the discrepancy between experiment and theory. The temperature scaling of the anisotropy energy barrier shows an exponent of \factor, close to a uniaxial exponent of 3. Our results demonstrate the importance of non-collinear spin states on the thermal stability of antiferromagnets with consequences for the practical application of antiferromagnets in devices operating at elevated temperatures., Comment: 5 pages, 4 figures

The exchange interaction determines the ferromagnetic (FM) or antiferromagnetic (AFM) ordering of atomic spins. When ferromagnets and antiferromagnets are coupled together, they often exhibit the exchange bias effect, a unidirectional interface exchange field causing a shift of the magnetic hysteresis loop. The effective magnitude of this interface exchange field is at most a few percent of the bulk exchange, arising from pinned interfacial spins in the antiferromagnet. The pinned spins are known to comprise a small fraction of the total number of interface spins, yet their exact nature and physical origin has so far been elusive. Here we show that in the technologically important $\gamma - IrMn_3/CoFe$ structure the pinned interface spins are in fact delocalised over the whole interface layer. The pinned spins arise from the small imbalance of the number of spins in each magnetic sublattice in the antiferromagnet due to the natural atomic disorder. These pinned spins are strongly coupled to the bulk antiferromagnet explaining their remarkable stability. Moreover, we find that the ferromagnet strongly distorts the interface spin structure of the antiferromagnet, causing a large reversible interface magnetisation that does not contribute to exchange bias. The unexpected delocalised nature of the pinned interface spins explains both their small number and their stability, uncovering the mysterious microscopic origin of the exchange bias effect., Comment: 13 pages, 3 figures, and 11 pages of supplementary information and figures

The exchange interaction determines the ferromagnetic (FM) or antiferromagnetic (AFM) ordering of atomic spins. When ferromagnets and antiferromagnets are coupled together, they often exhibit the exchange bias effect, a unidirectional interface exchange field causing a shift of the magnetic hysteresis loop. The effective magnitude of this interface exchange field is at most a few percent of the bulk exchange, arising from pinned interfacial spins in the antiferromagnet. The pinned spins are known to comprise a small fraction of the total number of interface spins, yet their exact nature and physical origin has so far been elusive. Here we show that in the technologically important $��- IrMn_3/CoFe$ structure the pinned interface spins are in fact delocalised over the whole interface layer. The pinned spins arise from the small imbalance of the number of spins in each magnetic sublattice in the antiferromagnet due to the natural atomic disorder. These pinned spins are strongly coupled to the bulk antiferromagnet explaining their remarkable stability. Moreover, we find that the ferromagnet strongly distorts the interface spin structure of the antiferromagnet, causing a large reversible interface magnetisation that does not contribute to exchange bias. The unexpected delocalised nature of the pinned interface spins explains both their small number and their stability, uncovering the mysterious microscopic origin of the exchange bias effect., 13 pages, 3 figures, and 11 pages of supplementary information and figures

In order to derive tensorial exchange interactions and local magnetic anisotropies in itinerant magnetic systems, an approach combining the spin-cluster expansion with the relativistic disordered local moment scheme is introduced. The theoretical background and computational aspects of the method are described in detail. The exchange interactions and site-resolved anisotropy contributions for the IrMn3/Co(111) interface, a prototype for an exchange bias system, are calculated including a large number of magnetic sites from both the antiferromagnet and ferromagnet. Our calculations reveal that the coupling between the two subsystems is fairly limited to the vicinity of the interface. The magnetic anisotropy of the interface system is discussed, including effects of the Dzyaloshinskii-Moriya interactions that appear due to symmetry breaking at the interface.

A systematic study of the spin configuration of ferromagneti (core)/antiferromagnetic(shell) nanocomposite particles was carried out by two approaches: micromagnetic and atomistic simulations. In the case of strong interlayer exchange coupling between ferromagnet and antiferromagnet, the micromagnetic simulation result is consistent with the atomistic simulation result. However, in the case of weak interlayer exchange coupling the micromagnetic simulation predicts a multi-domain structure of the ferromagnet, which is inconsistent with the atomistic simulation. The failure of micromagnetic simulation in describing the spin structure of the nano-composite particles might be interpreted in terms of the under-estimation of the exchange energy for rapid spatial fluctuations of the magnetization by the continuum exchange formalism or might be due to the cooling process procedure. Also, the variation of spin structure as a function of the uniaxial anisotropy of the core is presented and discussed.

The complex magnetic properties of Fe/Ir/Fe sandwiches are studied using a hierarchical multi-scale model. The approach uses first principles calculations and thermodynamic models to reveal the equilibrium spinwave, magnetization and dynamic demagnetisation properties. Finite temperature calculations show a complex spinwave dispersion and an initially counter-intuitive, increasing exchange stiffness with temperature (a key quantity for device applications) due to the effects of frustration at the interface, which then decreases due to magnon softening. Finally, the demagnetisation process in these structures is shown to be much slower at the interface as compared with the bulk, a key insight to interpret ultrafast laser-induced demagnetization processes in layered or interface materials., Gino Hrkac (GH) acknowledges support from the Vienna Science and Technology Fund (WWTF) under Grant No. MA14-44, through the EPSRC Grant No. EP/K008412/1, and from the Royal Society under Grant No. UF080837. Thomas A Ostler (TAO) gratefully acknowledges the support of the Marie Curie incoming BeIPD-COFUND fellowship program at the University of Liège. Ramon Cuadrado (RC) acknowledges the funding from the European Union’s Horizon 2020 research and innovation programme under the Marie Sklodoswa-Curie grant agreement No. 665919. ICN2 is supported by the Severo Ochoa program from Spanish MINECO (Grant No. SEV-2013-0295). László Oroszlány (LO) and László Szunyogh (LS) are grateful for the support by the Hungarian National Scientific Research Fund (NKFIH) under project Nos. K115575, K108676, K115608 and FK124723. L. O. also acknowledges support from the Janos Bolyai Scholarship of the Hungarian Academy of Sciences as well as the National Quantum Technologies Program 2017-1.2.1-NKP-2017-00001 of the NRDI Office of Hungary. This project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 737093, FEMTOTERABYTE as well as the financial support of the Advanced Storage Technology Consortium and Seagate Technology.