| 1. |
- Miranda, I. P., et al.
(författare)
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Mechanisms behind large Gilbert damping anisotropies
- 2021
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Ingår i: Physical Review B. - : American Physical Society. - 2469-9950 .- 2469-9969. ; 103:22
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Tidskriftsartikel (refereegranskat)abstract
- A method with which to calculate the Gilbert damping parameter from a real-space electronic structure method is reported here. The anisotropy of the Gilbert damping with respect to the magnetic moment direction and local chemical environment is calculated for bulk and surfaces of Fe50Co50 alloys from first-principles electronic structure in a real-space formulation. The size of the damping anisotropy for Fe50Co50 alloys is demonstrated to be significant. Depending on details of the simulations, it reaches a maximum-minimum damping ratio as high as 200%. Several microscopic origins of the strongly enhanced Gilbert damping anisotropy have been examined, where in particular interface/surface effects stand out, as do local distortions of the crystal structure. Although theory does not reproduce the experimentally reported high ratio of 400% [Phys. Rev. Lett. 122, 117203 (2019)], it nevertheless identifies microscopic mechanisms that can lead to huge damping anisotropies.
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| 2. |
- Azimi Mousolou, Vahid, et al.
(författare)
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Entanglement duality in spin-spin interactions
- 2022
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Ingår i: Physical Review A: covering atomic, molecular, and optical physics and quantum information. - : American Physical Society (APS). - 2469-9926 .- 2469-9934. ; 106:3
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Tidskriftsartikel (refereegranskat)abstract
- We examine entanglement of thermal states for spin-1/2 dimers in external magnetic fields. Entanglement transition in the temperature-magnetic-field plane demonstrates a duality in spin-spin interactions. This identifies a pair of dual categories of symmetric and antisymmetric dimers with each category classified into toric entanglement classes. The entanglement transition line is preserved from each toric entanglement class to its dual toric class. The toric classification is an indication of the topological signature of the entanglement, which bring about topological stability that could be relevant for quantum information processing.
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| 3. |
- Azimi Mousolou, Vahid, et al.
(författare)
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Hierarchy of magnon mode entanglement in antiferromagnets
- 2020
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Ingår i: Physical Review B Condensed Matter. - : American Physical Society. - 0163-1829 .- 1095-3795. ; 102:22
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Tidskriftsartikel (refereegranskat)abstract
- Continuous variable entanglement between magnon modes in Heisenberg antiferromagnets with Dzyaloshinskii-Moriya (DM) interaction is examined. Different bosonic modes are identified, which allows us to establish a hierarchy of magnon entanglement. We argue that entanglement between magnon modes is determined by a simple lattice-specific parameter, together with the ratio of the strengths of the DM and Heisenberg exchange interactions, and that magnon entanglement can be detected by means of quantum homodyne techniques. As an illustration of the relevance of our findings for possible entanglement experiments in the solid state, a typical antiferromagnet with the perovskite crystal structure is considered, and it is shown that long wave length magnon modes have a maximal degree of entanglement.
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| 4. |
- Azimi Mousolou, Vahid, et al.
(författare)
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Magnon-magnon entanglement and its quantification via a microwave cavity
- 2021
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Ingår i: Physical Review B. - : American Physical Society. - 2469-9950 .- 2469-9969. ; 104:22
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Tidskriftsartikel (refereegranskat)abstract
- Quantum magnonics is an emerging research field, with great potential for applications in magnon based hybrid systems and quantum information processing. Quantum correlation, such as entanglement, is a central resource in many quantum information protocols that naturally comes about in any study toward quantum technologies. This applies also to quantum magnonics. Here, we investigate antiferromagnetic coupling of two ferromagnetic sublattices that can have two different magnon modes. We show how this may lead to experimentally measurable bipartite continuous-variable magnon-magnon entanglement. The entanglement can be fully characterized via a single squeezing parameter or, equivalently, entanglement parameter. The clear relation between the entanglement parameter and the Einstein, Podolsky, and Rosen (EPR) function of the ground state opens up for experimental quantification magnon-magnon continuous-variable entanglement and EPR nonlocality. We propose a practical experimental realization to measure the EPR function of the ground state, in a setting that relies on magnon-photon interaction in a microwave cavity.
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| 5. |
- Azimi Mousolou, Vahid, et al.
(författare)
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Transmon probe for quantum characteristics of magnons in antiferromagnets
- 2023
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Ingår i: Physical Review B. - : American Physical Society. - 2469-9950 .- 2469-9969. ; 108:9
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Tidskriftsartikel (refereegranskat)abstract
- The detection of magnons and their quantum properties, especially in antiferromagnetic (AFM) materials, is a substantial step to realize many ambitious advances in the study of nanomagnetism and the development of energy efficient quantum technologies. The recent development of hybrid systems based on superconducting circuits provides the possibility to engineer quantum sensors that exploit different degrees of freedom. Here, we examine the magnon-photon-transmon hybridization based on bipartite AFM materials, which gives rise to an effective coupling between a transmon qubit and magnons in a bipartite AFM. We demonstrate how magnon modes, their chiralities, and quantum properties, such as nonlocality and two-mode magnon entanglement in bipartite AFMs, can be characterized through the Rabi frequency of the superconducting transmon qubit.
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| 6. |
- Bergman, Anders, 1978-
(författare)
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A Theoretical Study of Magnetism in Nanostructured Materials
- 2006
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Doktorsavhandling (övrigt vetenskapligt/konstnärligt)abstract
- A first-principles linear scaling real-space method for investigating non-collinear magnetic behaviour of nanostructured materials has been developed. With this method, the magnetic structures of small supported transition metal clusters have been examined. The geometric constraints imposed on the clusters by the underlying surface is found to cause non-collinear behaviour for V, Cr, and Mn clusters on Cu(111). Fe clusters supported on Cu and Ni have been studied and both spin and orbital moments are found to be enhanced for the Fe atoms, which is attributed to the recuced symmetry present at the surface. Atoms in Co clusters have been found to order antiferromagnetically, and some times in a non-collinear fasion, when deposited on a W surface. Small clusters of fcc Fe embedded in Cu have been examined and a new type of ordering, not present in larger fcc Fe systems was found. Several theoretical studies of Fe and Co based nanostructures consisting of multilayers or embedded clusters have been conducted, with the aim of predicting high moment materials for use in data storage applications. In agreement with previous experiments an enhancement of the magnetic moment is found compared to the magnetic moment of bcc Fe. The enhancement has been shown to be caused by increased spin moments for Fe atoms in close proximity with Co atoms, and this enhancement depends on the number of Co neighbours. As a result of these studies, a possible method of increasing the magnetic moment of cluster based materials has been proposed. Fermi surface analysis have been performed both on bulk materials, in order to investigate mechanisms for stabilizing non-collinear magnetic states, and in layered structures where the effect of the Fermi surface on the interlayer exchange coupling has been investigated. In addition to the development of a real-space electronic structure method for non-collinear magnetism, a density matrix purification method has been implemented in the framework of linear muffin-tin orbitals.
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| 7. |
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| 8. |
- Bergman, Anders, 1978-, et al.
(författare)
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Magnon softening in a ferromagnetic monolayer : A first-principles spin dynamics study
- 2010
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 81:14, s. 144416-
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Tidskriftsartikel (refereegranskat)abstract
- We study the Fe/W(110) monolayer system through a combination of first-principles calculations and atomistic spin dynamics simulations. We focus on the dispersion of the spin-waves parallel to the [001] direction. Our results compare favorably with the experimental data of Prokop et al. [Phys. Rev. Lett. 102, 177206 (2009)] and correctly capture a drastic softening of the magnon spectrum, with respect to bulk bcc Fe. The suggested shortcoming of the itinerant electron model, in particular that given by density functional theory, is refuted. We also demonstrate that finite-temperature effects are significant, and that atomistic spin dynamics simulations represent a powerful tool with which to include these.
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| 9. |
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| 10. |
- Bondarenko, Nina G., et al.
(författare)
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Spin polaronics : Static and dynamic properties of spin polarons in La-doped CaMnO4
- 2019
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Ingår i: Physical Review B. - : American Physical Society. - 2469-9950 .- 2469-9969. ; 100:13
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Tidskriftsartikel (refereegranskat)abstract
- The static and dynamic properties of spin polarons in La-doped CaMnO3 are explored theoretically, by means of an effective low-energy Hamiltonian. All parameters of the effective Hamiltonian are evaluated from first-principles theory. The Hamiltonian is used to investigate the temperature stability as well as the response to an external applied electric field, for spin polarons in bulk, surface, and as single two-dimensional layers. Technically this involves atomistic spin-dynamics simulations in combination with kinetic Monte Carlo simulations. Where a comparison can be made, our simulations exhibit excellent agreement with available experimental data and previous theory. Remarkably, we find that excellent control of the mobility of spin polarons in this material can be achieved, and that the critical parameters deciding this are the temperature and strength of the applied electrical field. We outline different technological implications of spin polarons, and point to spin polaronics as an emerging subfield of nanotechnology. In particular, we demonstrate that it is feasible to write and erase information on an atomic scale, by use of spin polarons in CaMnO3.
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| 11. |
- Borisov, Vladislav, et al.
(författare)
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Heisenberg and anisotropic exchange interactions in magnetic materials with correlated electronic structure and significant spin-orbit coupling
- 2021
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Ingår i: Physical Review B. - : American Physical Society. - 2469-9950 .- 2469-9969. ; 103:17
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Tidskriftsartikel (refereegranskat)abstract
- The Dzyaloshinskii-Moriya (DM) interaction, as well as symmetric anisotropic exchange, are important ingredients for stabilizing topologically nontrivial magnetic textures, such as, e.g., skyrmions, merons, and hopfions. These types of textures are currently in focus from a fundamental science perspective and they are also discussed in the context of future spintronics information technology. While the theoretical understanding of the Heisenberg exchange interactions is well developed, it is still a challenge to access, from first principles theory, the DM interaction as well as the symmetric anisotropic exchange, which both require a fully-relativistic treatment of the electronic structure, in magnetic systems where substantial electron-electron correlations are present. Here, we present results of a theoretical framework which allows to compute these interactions in any given system and demonstrate its performance for several selected cases, for both bulk and low-dimensional systems. We address several representative cases, including the bulk systems CoPt and FePt, the B20 compounds MnSi and FeGe as well as the low-dimensional transition metal bilayers Co/Pt(111) andMn/W(001). The effect of electron-electron correlations is analyzed using dynamical mean-field theory on the level of the spin-polarized T -matrix + fluctuating exchange (SPTF) approximation, as regards the strength and character of the isotropic (Heisenberg) and anisotropic (DM) interactions in relation to the underlying electronic structure. Our method can be combined with more advanced techniques for treating correlations, e.g., quantum Monte Carlo and exact diagonalization methods for the impurity solver of dynamical mean-field theory. We find that correlation-induced changes of the DM interaction can be rather significant, with up to fivefold modifications in the most distinctive case.
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| 12. |
- Borisov, Vladislav, et al.
(författare)
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Tuning skyrmions in B20 compounds by 4d and 5d doping
- 2022
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Ingår i: Physical Review Materials. - : American Physical Society (APS). - 2475-9953. ; 6:8
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Tidskriftsartikel (refereegranskat)abstract
- Skyrmion stabilization in novel magnetic systems with the B20 crystal structure is reported here, primarily based on theoretical results. The focus is on the effect of alloying on the 3d sublattice of the B20 structure by substitution of heavier 4d and 5d elements, with the ambition to tune the spin-orbit coupling and its influence on magnetic interactions. State-of-the-art methods based on density functional theory are used to calculate both isotropic and anisotropic exchange interactions. Significant enhancement of the Dzyaloshinskii-Moriya interaction is reported for 5d-doped FeSi and CoSi, accompanied by a large modification of the spin stiffness and spiralization. Micromagnetic simulations coupled to atomistic spin-dynamics and ab initio magnetic interactions reveal the spin-spiral nature of the magnetic ground state and field-induced skyrmions for all these systems. Especially small skyrmions similar to 50 nm are predicted for Co0.75Os0.25Si, compared to similar to 148 nm for Fe0.75Co0.25Si. Convex-hull analysis suggests that all B20 compounds considered here are structurally stable at elevated temperatures and should be possible to synthesize. This prediction is confirmed experimentally by synthesis and structural analysis of the Ru-doped CoSi systems discussed here, both in powder and in single-crystal forms.
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| 13. |
- Cardias Alves de Almeida, Ramon, 1990-
(författare)
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Electronic structure and exchange interactions from ab initio theory : New perspectives and implementations
- 2018
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Doktorsavhandling (övrigt vetenskapligt/konstnärligt)abstract
- In this thesis, the magnetic properties of several materials were investigated using first principle calculations. The ab initio method named real space linear muffin-tin orbitals atomic sphere approximation (RS-LMTO-ASA) was used to calculate the electronic structure and magnetic properties of bulk systems, surface and nanostructures adsorbed on surfaces.We have implemented new features in the RS-LMTO-ASA method, such as the calculation of (a) Bloch Spectral Function (BSF), (b) orbital resolved Jij and (c) Dzyaloshinskii-Moriya interaction (DMI). Using (a), we have shown that one can calculate the dispersion relation for bulk systems using a real space method. Furthermore, the dispersion relation was revealed to be existent even for finite one-dimensional structures, such as the Mn chain on Au(111) and Ag(111) surfaces. With (b), we have investigated the orbital resolved exchange coupling parameter Jij for 3d metals. It is demonstrated that the nearest neighbor (NN) interaction for bcc Fe has intriguing behavior, however, the contribution coming from the T2g orbitals favours the anti-ferromagnetic coupling behavior. Moreover, the Fermi surface for bcc Fe is formed mostly by the T2g orbitals and these are shown to be highly Heisenberg-like, i.e. do not depend significantly on the magnetic configuration. Later, the same approach was used to study other transition metals, such as Cr, Mn, Co and Ni. In the end, we have presented the results obtained with the implementation (c). Our results have shown the large dependence of the DMI values, both the strength and direction, with respect to which magnetic configuration they are calculated from. We argue that, for the investigated systems, the non-collinearity induces currents (spin and charge) that will influence directly the DMI vectors.
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| 14. |
- Cardias, Ramon, et al.
(författare)
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Comment on "Proper and improper chiral magnetic interactions"
- 2022
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Ingår i: Physical Review B. - : American Physical Society (APS). - 2469-9950 .- 2469-9969. ; 105:2
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Tidskriftsartikel (refereegranskat)abstract
- In a recent paper by dos Santos Dias et al. [Phys. Rev. B 103, L140408 (2021)], a critique of earlier works analyzing low-energy spin Hamiltonians is put forth. To be precise, it is the large noncollinear contributions to the Dzyaloshinskii-Moriya interaction (DMI) that is the main concern of dos Santos Dias et al. In this Comment, we clarify the microscopic mechanisms for the large DMI that can be found in noncollinear magnets. Furthermore, we outline the complementary nature of the different parametrizations of a spin Hamiltonian, with strengths and weaknesses of both approaches. Specifically, we stress the physical insight in the interpretation of the DMI, when decomposed in microscopic electron and spin densities and currents.
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| 15. |
- Cardias, Ramon, 1990-, et al.
(författare)
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First-principles Dzyaloshinskii-Moriya interaction in a non-collinear framework
- 2020
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Ingår i: Scientific Reports. - : Nature Publishing Group. - 2045-2322. ; 10:1
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Tidskriftsartikel (refereegranskat)abstract
- We have derived an expression of the Dzyaloshinskii-Moriya interaction (DMI), where all the three components of the DMI vector can be calculated independently, for a general, non-collinear magnetic configuration. The formalism is implemented in a real space-linear muffin-tin orbital-atomic sphere approximation (RS-LMTO-ASA) method. We have chosen the Cr triangular trimer on Au(111) and Mn triangular trimers on Ag(111) and Au(111) surfaces as numerical examples. The results show that the DMI (module and direction) is drastically different between collinear and non-collinear states. Based on the relation between the spin and charge currents flowing in the system and their coupling to the non-collinear magnetic configuration of the triangular trimer, we demonstrate that the DMI interaction can be significant, even in the absence of spin-orbit coupling. This is shown to emanate from the non-collinear magnetic structure, that can induce significant spin and charge currents even with spin-orbit coupling is ignored.
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| 16. |
- Cardias, Ramon, 1990-, et al.
(författare)
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First-principles Dzyaloshinskii-Moryia interaction in a non-collinear framework
-
Annan publikation (övrigt vetenskapligt/konstnärligt)abstract
- Including dierent terms in the spin-Hamiltonian, we have derived an expression for theDzyaloshinskii-Moryia vector interaction (DMI) where all the three components of the vector canbe calculated independently of the magnetic conguration. Here, we have chosen the Cr triangulartrimer on Au(111) and Mn triangular trimes on Ag(111) and Au(111) surfaces to study the implementationof the derived DMI into the RS-LMTO-ASA method. Our results have shown thatthe DMI value (module and direction) is drastically dierent for collinear and non-collinear states.Based on relation between the spin and charge currents owing in the system and the non-collinearmagnetic conguration of the triangular trimer, we argued that the drastic change between the DMIcalculated considering a collinear and a non-collinear magnetic conguration can be explained bythe mechanism behind the spin and charge currents owing through the atoms when the spins arealigned in a non-collinear fashion.
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| 17. |
- Cardias, R., et al.
(författare)
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The Bethe-Slater curve revisited; new insights from electronic structure theory
- 2017
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Ingår i: Scientific Reports. - : NATURE PUBLISHING GROUP. - 2045-2322. ; 7
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Tidskriftsartikel (refereegranskat)abstract
- The Bethe-Slater (BS) curve describes the relation between the exchange coupling and interatomic distance. Based on a simple argument of orbital overlaps, it successfully predicts the transition from antiferromagnetism to ferromagnetism, when traversing the 3d series. In a previous article [Phys. Rev. Lett. 116, 217202 (2016)] we reported that the dominant nearestneighbour (NN) interaction for 3d metals in the bcc structure indeed follows the BS curve, but the trends through the series showed a richer underlying physics than was initially assumed. The orbital decomposition of the inter-site exchange couplings revealed that various orbitals contribute to the exchange interactions in a highly non-trivial and sometimes competitive way. In this communication we perform a deeper analysis by comparing 3d metals in the bcc and fcc structures. We find that there is no coupling between the E-g orbitals of one atom and T-2g orbitals of its NNs, for both cubic phases. We demonstrate that these couplings are forbidden by symmetry and formulate a general rule allowing to predict when a similar situation is going to happen. In gamma-Fe, as in alpha-Fe, we find a strong competition in the symmetry-resolved orbital contributions and analyse the differences between the high-spin and low-spin solutions.
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| 18. |
- Cardias, Ramon, et al.
(författare)
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Unraveling the connection between high-order magnetic interactions and local-to-global spin Hamiltonian in noncollinear magnetic dimers
- 2023
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Ingår i: Physical Review B. - : American Physical Society (APS). - 2469-9950 .- 2469-9969. ; 108:22
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Tidskriftsartikel (refereegranskat)abstract
- A spin Hamiltonian that characterizes interatomic interactions between spin moments is highly valuable in predicting and comprehending the magnetic properties of materials. Here, we explore a method for explicitly calculating interatomic exchange interactions in noncollinear configurations of magnetic materials considering only a bilinear spin Hamiltonian in a local scenario. Based on density-functional theory calculations of dimers adsorbed on metallic surfaces, and with a focus on the Dzyaloshinskii-Moriya interaction (DMI) which is essential for stabilizing chiral noncollinear magnetic states, we discuss the interpretation of the DMI when decomposed into microscopic electron and spin densities and currents. We clarify the distinct origins of spin currents induced in the system and their connection to the DMI. In addition, we reveal how noncollinearity affects the usual DMI, which is solely induced by spin-orbit coupling, and DMI-like interactions brought about by noncollinearity. We explain how the dependence of the DMI on the magnetic configuration establishes a connection between high-order magnetic interactions, enabling the transition from a local to a global spin Hamiltonian.
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| 19. |
- Carvalho, P. C., et al.
(författare)
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Complex magnetic textures in Ni/Ir-n/Pt(111) ultrathin films
- 2021
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Ingår i: Physical Review Materials. - : American Physical Society. - 2475-9953. ; 5:12
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Tidskriftsartikel (refereegranskat)abstract
- A combined approach using first-principles calculations and spin dynamics simulations is applied to study Ni/Ir-n/Pt(111) (n = 0, 1, 2) films. The lowest-energy states are predicted to be spin spirals but with a minute (of the order of a few mu eV/atom) energy difference with skyrmionic states. The spontaneous low-temperature skyrmions, with similar to 15 nm to similar to 35 nm size, arise from a large Dzyaloshinskii-Moriya (DM) and Heisenberg exchange interactions ratio and, in particular, from a large in-plane DM vector component for nearest neighbors. The skyrmions become larger and more dispersed with the enhancement of the Ir buffer thickness. Also, with increasing n, the skyrmions' stability decreases when an external magnetic field is applied or the temperature is raised. For n = 0 and n = 1, we find that metastable skyrmioniums can occur, which are characterized by a slightly lower stability with respect to the external fields and larger critical currents, compared to skyrmions.
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| 20. |
- Carvalho, Pamela C., et al.
(författare)
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Correlation of Interface Interdiffusion and Skyrmionic Phases
- 2023
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Ingår i: Nano Letters. - : American Chemical Society (ACS). - 1530-6984 .- 1530-6992. ; 23:11, s. 4854-4861
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Tidskriftsartikel (refereegranskat)abstract
- Magnetic skyrmions are prime candidates for the nextgenerationof spintronic devices. Skyrmions and other topological magnetic structuresare known to be stabilized by the Dzyaloshinskii-Moriya interaction(DMI) that occurs when the inversion symmetry is broken in thin films.Here, we show by first-principles calculations and atomistic spindynamics simulations that metastable skyrmionic states can also befound in nominally symmetric multilayered systems. We demonstratethat this is correlated with the large enhancement of the DMI strengthdue to the presence of local defects. In particular, we find thatmetastable skyrmions can occur in Pd/Co/Pd multilayers without externalmagnetic fields and can be stable even near room temperature conditions.Our theoretical findings corroborate with magnetic force microscopyimages and X-ray magnetic circular dichroism measurements and highlightthe possibility of tuning the intensity of DMI by using interdiffusionat thin film interfaces.
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| 21. |
- Castellanos-Reyes, José Ángel, et al.
(författare)
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Unveiling the impact of temperature on magnon diffuse scattering detection in the transmission electron microscope
- 2023
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Ingår i: Physical Review B. - : American Physical Society. - 2469-9950 .- 2469-9969. ; 108:13
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Tidskriftsartikel (refereegranskat)abstract
- Magnon diffuse scattering (MDS) signals could, in principle, be studied with high spatial resolution in scanning transmission electron microscopy (STEM), thanks to recent technological progress in electron energy-loss spectroscopy. However, detecting MDS signals in STEM is technically challenging due to their overlap with the much stronger thermal diffuse scattering (TDS) signals. In bcc Fe at 300 K, MDS signals greater than or comparable to TDS signals have been predicted to occur under the central Bragg disk, well into a currently inaccessible energy-loss region. Therefore, to successfully detect MDS in STEM, it is necessary to identify conditions in which TDS and MDS signals can be distinguished from one another in regions outside the central Bragg disk. Temperature may be a key factor due to the distinct thermal signatures of magnon and phonon signals. In this work, we present a study on the effects of temperature on MDS and TDS in bcc Fe-considering a detector outside the central Bragg disk and a fixed convergent electron probe-using the frozen phonon and frozen magnon multislice methods. Our study reveals that neglecting the effects of atomic vibrations causes the MDS signal to grow approximately linearly up to the Curie temperature of Fe, after which it exhibits less variation. The MDS signal displays an alternating behavior due to dynamical diffraction, instead of increasing monotonically as a function of thickness. The inclusion of the effects of atomic vibrations through a complex atomic electrostatic potential causes the linear growth of the MDS signal to change to a nonlinear behavior that exhibits a predominant peak for a sample of thickness 16.072 nm at 1100 K. In contrast, the TDS signal grows more linearly than the MDS signal through the studied temperature range but still exhibits appreciable dynamical diffraction effects. An analysis of the signal-to-noise ratio (SNR) shows that the MDS signal can be a statistically significant contribution to the total scattering intensity under realizable measurement conditions and feasible acquisition times. For example, our study found that a SNR of 3 can be achieved with a beam current of 1 nA in less than 30 min for the 16.072-nm-thick bcc Fe sample at 1100 K.
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| 22. |
- Hasan, Md Nur, et al.
(författare)
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Magnetism in A V3Sb5 (A=Cs, Rb, and K): Origin and Consequences for the Strongly Correlated Phases
- 2023
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Ingår i: Physical Review Letters. - : American Physical Society (APS). - 0031-9007 .- 1079-7114. ; 131:19
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Tidskriftsartikel (refereegranskat)abstract
- The V-based kagome systems AV3Sb5 (A=Cs, Rb, and K) are unique by virtue of the intricate interplay of nontrivial electronic structure, topology, and intriguing fermiology, rendering them to be a playground of many mutually dependent exotic phases like charge-order and superconductivity. Despite numerous recent studies, the interconnection of magnetism and other complex collective phenomena in these systems has yet not arrived at any conclusion. Using first-principles tools, we demonstrate that their electronic structures, complex fermiologies and phonon dispersions are strongly influenced by the interplay of dynamic electron correlations, nontrivial spin-polarization and spin-orbit coupling. An investigation of the first-principles-derived intersite magnetic exchanges with the complementary analysis of q dependence of the electronic response functions and the electron-phonon coupling indicate that the system conforms as a frustrated spin cluster, where the occurrence of the charge-order phase is intimately related to the mechanism of electron-phonon coupling, rather than the Fermi-surface nesting.
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| 23. |
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| 24. |
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| 25. |
- Hellsvik, Johan, et al.
(författare)
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General method for atomistic spin-lattice dynamics with first-principles accuracy
- 2019
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Ingår i: Physical Review B. - : American Physical Society. - 2469-9969 .- 2469-9950. ; 99:10
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Tidskriftsartikel (refereegranskat)abstract
- We present a computationally efficient and general first-principles based method for spin-lattice simulations for solids and clusters. The method is based on a coupling of atomistic spin dynamics and molecular dynamics simulations, expressed through a spin-lattice Hamiltonian, where the bilinear magnetic term is expanded up to second order in displacement. The effect of first-order spin-lattice coupling on the magnon and phonon dispersion in bcc Fe is reported as an example, and we observe good agreement with previous simulations. We also illustrate the coupled spin-lattice dynamics method on a more conceptual level, by exploring dissipation-free spin and lattice motion of small magnetic clusters (a dimer, trimer, and tetramer). The method discussed here opens the door for a quantitative description and understanding of the microscopic origin of many fundamental phenomena of contemporary interest, such as ultrafast demagnetization, magnetocalorics, and spincaloritronics.
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