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| 2. |
- Chico, Jonathan, et al.
(författare)
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First-principles studies of the Gilbert damping and exchange interactions for half-metallic Heuslers alloys
- 2016
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Ingår i: Physical Review B. - : American Physical Society. - 2469-9950 .- 2469-9969. ; 93:21
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Tidskriftsartikel (refereegranskat)abstract
- Heusler alloys have been intensively studied due to the wide variety of properties that they exhibit. One of these properties is of particular interest for technological applications, i.e., the fact that some Heusler alloys are half-metallic. In the following, a systematic study of the magnetic properties of three different Heusler families Co(2)MnZ, Co(2)FeZ, and Mn(2)VZ with Z = (Al, Si, Ga, Ge) is performed. A key aspect is the determination of the Gilbert damping from first-principles calculations, with special focus on the role played by different approximations, the effect that substitutional disorder and temperature effects. Heisenberg exchange interactions and critical temperature for the alloys are also calculated as well as magnon dispersion relations for representative systems, the ferromagnetic Co2FeSi and the ferrimagnetic Mn2VAl. Correlation effects beyond standard density-functional theory are treated using both the local spin density approximation including the Hubbard U and the local spin density approximation plus dynamical mean field theory approximation, which allows one to determine if dynamical self-energy corrections can remedy some of the inconsistencies which were previously reported for these alloys.
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| 3. |
- Di Marco, Igor, et al.
(författare)
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Half-metallicity and magnetism in the Co2MnAl/CoMnVAl heterostructure
- 2018
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Ingår i: Physical Review B. - 2469-9950 .- 2469-9969. ; 97:3
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Tidskriftsartikel (refereegranskat)abstract
- We present a study of the electronic structure and magnetism of Co2MnAl, CoMnVAl, and their heterostructure. We employ a combination of density-functional theory and dynamical mean-field theory (DFT+DMFT). We find that Co2MnAl is a half-metallic ferromagnet, whose electronic and magnetic properties are not drastically changed by strong electronic correlations, static or dynamic. Nonquasiparticle states are shown to appear in the minority spin gap without affecting the spin polarization at the Fermi level predicted by standard DFT. We find that CoMnVAl is a semiconductor or a semimetal, depending on the employed computational approach. We then focus on the electronic and magnetic properties of the Co2MnAl/CoMnVAl heterostructure, predicted by previous first-principle calculations as a possible candidate for spin-injecting devices. We find that two interfaces, Co-Co/V-Al and Co-Mn/Mn-Al, preserve the half-metallic character, with and without including electronic correlations. We also analyze the magnetic exchange interactions in the bulk and at the interfaces. At the Co-Mn/Mn-Al interface, competing magnetic interactions are likely to favor the formation of a noncollinear magnetic order, which is detrimental for the spin polarization.
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| 4. |
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| 5. |
- Keshavarz Hedayati, Samara
(författare)
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Magnetism in Transition Metal Systems : Interplay between structure, dimensionality and electron correlation
- 2018
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Doktorsavhandling (övrigt vetenskapligt/konstnärligt)abstract
- In this thesis, an ab initio study of electronic structures and magnetic properties of transition metal systems has been presented, covering bulk, interface and surface geometries. Among them are Fe, Co, Ni, CaMnO3, Co2MnSi, a ferromagnetic Heusler alloy, as well as double-perovskites oxides such as Sr3(Fe1.25Ni0.75)O6 and Nd2NiMnO6.Their electronic structures have been obtained within the framework of the density functional theory (DFT) in combination with Hubbard type interaction such as the static correction evaluated within the Hartree-Fock method (DFT+U) or within the more sophisticated method of dynamical mean-field theory (DFT+DMFT). Using many-body approaches enables us to treat the correlation effects such as non-quasiparitcle states above the Fermi level for Co2MnSi and in the half-metallic side of the Co2MnAl/CoMnVAl heterostructure.Based on the converged electronic structure, the magnetic excitations were mapped onto the Heisenberg Hamiltonian. Among various ways to extract exchange parameters, in this Thesis the method of infinitesimal rotation of the spins has been applied in the framework of the local magnetic force approach. It is shown that the exchange interactions on the surface of transition metals can be substantially different from those in the corresponding bulk. At the same time, the dynamical correlations lead to a slight renormalization of the magnetic couplings. For CaMnO3, we demonstrated the crucial role of the atomic relaxations defining the magnetic order on the surface atoms. We were also able to extract the orbital decompositions, which helped identify the main contributions to the total exchange. For the double-perovskite systems, the extracted exchange parameters were then used to evaluate the ordering temperature using Monte-Carlo simulations, and the calculated critical temperatures were found to be in good agreement with our experimental measurements.In a more technical investigation, the influence of the spin polarization of the DFT exchange-correlation functional on the extracted exchange parameters has been investigated. We found a very good correspondence between the computed total energies and the parametrized Heisenberg model for LDA+U calculations, but not for LSDA+U. This means that for the extraction of the exchange parameters based on total energy differences, LDA+U is more appropriate.Finally, a systematic study of the emergence of the local minima in DFT+U calculations has been performed for the bulk of NiO, FeO, CoO and UO2. We extended the use of the occupation matrix control method to randomly generate density matrices which help better monitor the local minima and explore the energy landscape. The effect of the Hubbard U and the double-counting in introducing the local minima are discussed.
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| 6. |
- Keshavarz, Samara, et al.
(författare)
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Electronic structure, magnetism, and exchange integrals in transition-metal oxides : Role of the spin polarization of the functional in DFT+U calculations
- 2018
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Ingår i: Physical Review B. - 2469-9950 .- 2469-9969. ; 97:18
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Tidskriftsartikel (refereegranskat)abstract
- Density functional theory augmented with Hubbard-U corrections (DFT+U) is currently one of the most widely used methods for first-principles electronic structure modeling of insulating transition-metal oxides (TMOs). Since U is relatively large compared to bandwidths, the magnetic excitations in TMOs are expected to be well described by a Heisenberg model. However, in practice the calculated exchange parameters J(ij) depend on the magnetic configuration from which they are extracted and on the functional used to compute them. In this work we investigate how the spin polarization dependence of the underlying exchange-correlation functional influences the calculated magnetic exchange constants of TMOs. We perform a systematic study of the predictions of calculations based on the local density approximation plus U (LDA+U) and the local spin density approximation plus U (LSDA+U) for the electronic structures, total energies, and magnetic exchange interactions Jij extracted from ferromagnetic (FM) and antiferromagnetic (AFM) configurations of several transition-metal oxide materials. We report that for realistic choices of Hubbard U and Hund's J parameters, LSDA+U and LDA+U calculations result in different values of the magnetic exchange constants and band gap. The dependence of the band gap on the magnetic configuration is stronger in LDA+U than in LSDA+U and we argue that this is the main reason why the configuration dependence of Jij is found to be systematically more pronounced in LDA+U than in LSDA+U calculations. We report a very good correspondence between the computed total energies and the parametrized Heisenberg model for LDA+U calculations, but not for LSDA+U, suggesting that LDA+U is a more appropriate method for estimating exchange interactions.
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| 7. |
- Keshavarz, Samara, et al.
(författare)
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Exchange interactions of CaMnO3 in the bulk and at the surface
- 2017
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Ingår i: Physical Review B Condensed Matter. - 0163-1829 .- 1095-3795. ; 95
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Tidskriftsartikel (refereegranskat)abstract
- We present electronic and magnetic properties of CaMnO3 (CMO) as obtained from ab initio calculations. We identify the preferable magnetic order by means of density functional theory plus Hubbard U calculations and extract the effective exchange parameters (Jij ' s) using the magnetic force theorem. We find that the effects of geometrical relaxation at the surface as well as the change of crystal field are very strong and are able to influence the lower-energymagnetic configuration. In particular, our analysis reveals that the exchange interaction between the Mn atoms belonging to the surface and the subsurface layers is very sensitive to the structural changes. An earlier study [A. Filippetti and W. E. Pickett, Phys. Rev. Lett. 83, 4184 (1999)] suggested that this coupling is ferromagnetic and gives rise to the spin-flip (SF) process on the surface of CMO. In our work, we confirm their finding for an unrelaxed geometry, but once the structural relaxations are taken into account, this exchange coupling changes its sign. Thus, we suggest that the surface of CMO should have the same G-type antiferromagnetic order as in the bulk. Finally, we show that the suggested SF can be induced in the system by introducing an excess of electrons.
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| 8. |
- Keshavarz, Samara, et al.
(författare)
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Layer-resolved magnetic exchange interactions of surfaces of late 3d elements : Effects of electronic correlations
- 2015
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - : American Physical Society. - 1098-0121 .- 1550-235X. ; 92:16
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Tidskriftsartikel (refereegranskat)abstract
- We present the results of an ab initio study of the magnetic properties of Fe, Co, and Ni surfaces. In particular, we discuss their electronic structure and magnetic exchange interactions (J(ij)), as obtained bymeans of a combination of density functional theory and dynamical mean-field theory. All studied systems have a pronounced tendency to ferromagnetism both for bulk and surface atoms. The presence of narrowband surface states is shown to enhance the magnetic moment as well as the exchange couplings. The most interesting results were obtained for the Fe surface where the atoms have a tendency to couple antiferromagnetically with each other. This interaction is relatively small when compared to interlayer ferromagnetic interaction, and it depends strongly on the lattice parameter. Local correlation effects are shown to lead to strong changes of the overall shape of the spectral functions. However, they seem not to play a decisive role in the overall picture of magnetic couplings studied here. We have also investigated the influence of correlations on the spin and orbital moments of bulklike and surface atoms. We found that dynamical correlations in general lead to enhanced values of the orbital moment.
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| 9. |
- Keshavarz, Samara, et al.
(författare)
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Magnetic properties of Ruddlesden-Popper phases Sr 3 − x Y x ( Fe 1.25 Ni 0.75 ) O 7 − δ : A combined experimental and theoretical investigation
- 2018
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Ingår i: Physical Review Materials. - 2475-9953. ; 2:4
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Tidskriftsartikel (refereegranskat)abstract
- We present a comprehensive study of the magnetic properties of Sr3-xYx(Fe1.25Ni0.75)O-7(-delta )(0 <= x <= 0.75). Experimentally, the magnetic properties are investigated using superconducting quantum interference device (SQUID) magnetometry and neutron powder diffraction (NPD). This is complemented by a theoretical study based on density functional theory as well as the Heisenberg exchange parameters. Experimental results show an increase in the Ned temperature (T-N) with an increase of Y concentrations and O occupancy. The NPD data reveal that all samples are antiferromagnetically ordered at low temperatures, which has been confirmed by our theoretical simulations for the selected samples. Our first-principles calculations suggest that the three-dimensional magnetic order is stabilized due to finite interlayer exchange couplings. The latter give rise to finite interlayer spin-spin correlations, which disappear above T-N.
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| 10. |
- Keshavarz, Samara, et al.
(författare)
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Magnetic properties of Ruddlesden-Popper phases Sr3−x Yx (Fe1.25 Ni0.75) O7−δ : A combined experimental and theoretical investigation
- 2018
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Ingår i: Physical Review Materials. - : American Physical Society. - 2475-9953. ; 2:4
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Tidskriftsartikel (refereegranskat)abstract
- We present a comprehensive study of the magnetic properties of Sr3-xYx(Fe1.25Ni0.75)O-7(-delta )(0 <= x <= 0.75). Experimentally, the magnetic properties are investigated using superconducting quantum interference device (SQUID) magnetometry and neutron powder diffraction (NPD). This is complemented by a theoretical study based on density functional theory as well as the Heisenberg exchange parameters. Experimental results show an increase in the Ned temperature (T-N) with an increase of Y concentrations and O occupancy. The NPD data reveal that all samples are antiferromagnetically ordered at low temperatures, which has been confirmed by our theoretical simulations for the selected samples. Our first-principles calculations suggest that the three-dimensional magnetic order is stabilized due to finite interlayer exchange couplings. The latter give rise to finite interlayer spin-spin correlations, which disappear above T-N.
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