| 1. |
- Brucas, R., et al.
(författare)
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Magnetic anisotropy and evolution of ground-state domain structures in bcc Fe81Ni19/Co(001) superlattices
- 2008
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - : The American Physical Society. - 1098-0121 .- 1550-235X. ; 78:2, s. 024421-
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Tidskriftsartikel (refereegranskat)abstract
- The magnetic anisotropy and evolution of striped magnetic domain structures in bcc Fe81Ni19/Co(001) superlattices with the total thickness ranging from 85 to 1370 nm has been studied by magneto-optical Kerr effect and magnetic force microscopy. At a thickness of about 85 nm [25 bilayers (BL)] the domains appear as stripe domains, typical for perpendicular anisotropy films, with the weak cubic anisotropy of the in-plane magnetization component stabilizing the stripe direction. The magnetic domain period strongly depends on the thickness of the superlattice. As the thickness increases, the equilibrium magnetization orients at oblique angles with respect to the film plane and continuously varies with the thickness from in-plane to out-of-plane. We first apply a simple phenomenological model which correctly predicts the transition from in-plane to out-of-plane magnetization as well as increasing domain period and saturation field with increasing BL number. The results indicate the presence of partial flux-closure domains at the film surface with the tilt angle continuously varying with the superlattice thickness. By solving a linearized Landau–Lifshitz equation together with Maxwell’s equations in magnetostatic approximation for samples consisting of up to 1000 individual layers, we calculate the spin-wave dispersion and determine the stability conditions for the saturated ferromagnetic state. From these results the dependence of the saturation field on the number of layers is inferred and agrees well with the experiment. The uniaxial bulk anisotropy is attributed to distortions along the c axis and the results further show evidence for the presence of an easy-plane interface anisotropy in these samples.
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| 2. |
- Cedervall, J., et al.
(författare)
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Magnetic and mechanical effects of Mn substitutions in AlFe 2 B 2
- 2019
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Ingår i: Journal of Magnetism and Magnetic Materials. - : Elsevier BV. - 0304-8853. ; 482, s. 54-60
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Tidskriftsartikel (refereegranskat)abstract
- The mechanical and magnetic properties of the newly discovered MAB-phase class of materials based upon AlFe 2 B 2 were investigated. The samples were synthesised from stoichiometric amounts of all constituent elements. X-ray diffraction shows that the main phase is orthorhombic with an elongated b-axis, similar to AlFe 2 B 2 . The low hardness and visual inspection of the samples after deformation indicate that these compounds are deformed via a delamination process. When substituting iron in AlFe 2 B 2 with manganese, the magnetism in the system goes from being ferro- to antiferromagnetic via a disordered ferrimagnetic phase exhibited by AlFeMnB 2 . Density functional theory calculations indicate a weakening of the magnetic interactions among the transitions metal ions as iron is substituted by manganese in AlFe 2 B 2 . The Mn-Mn exchange interactions in AlMn 2 B 2 are found to be very small.
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| 3. |
- Cedervall, Johan, et al.
(författare)
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Magnetic and mechanical effects of Mn substitutions in AlFe2B2
- 2019
-
Ingår i: Journal of Magnetism and Magnetic Materials. - : Elsevier BV. - 0304-8853 .- 1873-4766. ; 482, s. 54-60
-
Tidskriftsartikel (refereegranskat)abstract
- The mechanical and magnetic properties of the newly discovered MAB-phase class of materials based upon AlFe2B2 were investigated. The samples were synthesised from stoichiometric amounts of all constituent elements. X-ray diffraction shows that the main phase is orthorhombic with an elongated b-axis, similar to AlFe2B2. The low hardness and visual inspection of the samples after deformation indicate that these compounds are deformed via a delamination process. When substituting iron in AlFe2B2 with manganese, the magnetism in the system goes from being ferro- to antiferromagnetic via a disordered ferrimagnetic phase exhibited by AlFeMnB2. Density functional theory calculations indicate a weakening of the magnetic interactions among the transitions metal ions as iron is substituted by manganese in AlFe2B2. The Mn-Mn exchange interactions in AlMn2B2 are found to be very small.
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| 4. |
- Cedervall, Johan, et al.
(författare)
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Magnetocaloric effect in Fe2 P: Magnetic and phonon degrees of freedom
- 2019
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Ingår i: Physical Review B. - 2469-9969 .- 2469-9950. ; 99:17
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Tidskriftsartikel (refereegranskat)abstract
- Devices based on magnetocaloric materials provide great hope for environmentally friendly and energy efficient cooling that does not rely on the use of harmful gasses. Fe2P based compounds are alloys that have shown great potential for magnetocaloric devices. The magnetic behavior in Fe2P is characterized by a strong magnetocaloric effect that coexists with a first-order magnetic transition (FOMT). Neutron diffraction and inelastic scattering, Mossbauer spectroscopy, and first-principles calculations have been used to determine the structural and magnetic state of Fe2P around the FOMT. The results reveal that ferromagnetic moments in the ordered phase are perturbed at the FOMT such that the moments cant away from the principle direction within a small temperature region. The acoustic-phonon modes reveal a temperature-dependent nonzero energy gap in the magnetically ordered phase that falls to zero at the FOMT. The interplay between the FOMT and the phonon energy gap indicates hybridization between magnetic modes strongly affected by spin-orbit coupling and phonon modes leading to magnon-phonon quasiparticles that drive the magnetocaloric effect.
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| 5. |
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| 6. |
- Edström, Alexander, et al.
(författare)
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Magnetic properties of (Fe1-xCox)(2)B alloys and the effect of doping by 5d elements
- 2015
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 92:17
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Tidskriftsartikel (refereegranskat)abstract
- We have explored, computationally and experimentally, the magnetic properties of (Fe1-xCox)(2)B alloys. Calculations provide a good agreement with experiment in terms of the saturation magnetization and the magnetocrystalline anisotropy energy with some difficulty in describing Co2B, for which it is found that both full potential effects and electron correlations treated within dynamical mean field theory are of importance for a correct description. The material exhibits a uniaxial magnetic anisotropy for a range of cobalt concentrations between x = 0.1 and x = 0.5. A simple model for the temperature dependence of magnetic anisotropy suggests that the complicated nonmonotonic behavior is mainly due to variations in the band structure as the exchange splitting is reduced by temperature. Using density functional theory based calculations we have explored the effect of substitutionally doping the transition metal sublattice by the whole range of 5d transition metals and found that doping by Re or W elements should significantly enhance the magnetocrystalline anisotropy energy. Experimentally, W doping did not succeed in enhancing the magnetic anisotropy due to formation of other phases. On the other hand, doping by Ir and Re was successful and resulted in magnetic anisotropies that are in agreement with theoretical predictions. In particular, doping by 2.5 at.% of Re on the Fe/Co site shows a magnetocrystalline anisotropy energy which is increased by 50% compared to its parent (Fe0.7Co0.3)(2)B compound, making this system interesting, for example, in the context of permanent magnet replacement materials or in other areas where a large magnetic anisotropy is of importance.
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| 7. |
- Eriksson, Olle, et al.
(författare)
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Ordering in diluted magnetic semiconductors : A magnetic percolation phenomenon (invited)
- 2007
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Ingår i: Journal of Applied Physics. - : AIP Publishing. - 0021-8979 .- 1089-7550. ; 101:9, s. 09H114-
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Tidskriftsartikel (refereegranskat)abstract
- We report on first principles calculations that describe the electronic structure, magnetic exchange interactions, and ordering temperatures of diluted magnetic semiconductors. The calculated interatomic exchange couplings are used in a Heisenberg Hamiltonian, and ordering temperatures are calculated with the use of Monte Carlo simulations. The accuracy of the method is analyzed by comparing observed and calculated ordering temperatures of several Mn and Cr doped III-V and II-VI semiconductors. The effect of magnetic percolation is discussed along with clustering phenomena and the effect of strong electron-electron interaction.
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| 8. |
- Haferman, H., et al.
(författare)
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Competing anisotropies in bcc Fe81Ni19/Co(001) superlattices
- 2009
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Ingår i: Applied Physics Letters. - : AIP Publishing. - 0003-6951 .- 1077-3118. ; 94:7, s. 073102-073102-3
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Tidskriftsartikel (refereegranskat)abstract
- Amagnetization reorientation transition has been observed in Fe81Ni19/Co(001) superlattices bymeans of magneto-optical Kerr effect and magnetic force microscopy measurements.The transition is driven by the variation of the interfacedensity. First-principles calculations are combined with a linear stability analysisof the Landau–Lifshitz equation to clarify the mechanism that drivesthe transition. We are able to identify it as beingdriven by competing interface in-plane and uniaxial bulk out-of-plane anisotropies.The origin of the bulk anisotropy is attributed to tetragonaldistortions experimentally observed in these superlattices.
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| 9. |
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| 10. |
- 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
-
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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| 11. |
- Herper, Heike C., et al.
(författare)
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Combining electronic structure and many-body theory with large databases : A method for predicting the nature of 4 f states in Ce compounds
- 2017
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Ingår i: Physical Review Materials. - : American Physical Society. - 2475-9953. ; 1:3
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Tidskriftsartikel (refereegranskat)abstract
- Recent progress in materials informatics has opened up the possibility of a new approach to accessing properties of materials in which one assays the aggregate properties of a large set of materials within the same class in addition to a detailed investigation of each compound in that class. Here we present a large scale investigation of electronic properties and correlated magnetism in Ce-based compounds accompanied by a systematic study of the electronic structure and 4f-hybridization function of a large body of Ce compounds. We systematically study the electronic structure and 4f-hybridization function of a large body of Ce compounds with the goal of elucidating the nature of the 4f states and their interrelation with the measured Kondo energy in these compounds. The hybridization function has been analyzed for more than 350 data sets (being part of the IMS database) of cubic Ce compounds using electronic structure theory that relies on a full-potential approach. We demonstrate that the strength of the hybridization function, evaluated in this way, allows us to draw precise conclusions about the degree of localization of the 4f states in these compounds. The theoretical results are entirely consistent with all experimental information, relevant to the degree of 4f localization for all investigated materials. Furthermore, a more detailed analysis of the electronic structure and the hybridization function allows us to make precise statements about Kondo correlations in these systems. The calculated hybridization functions, together with the corresponding density of states, reproduce the expected exponential behavior of the observed Kondo temperatures and prove a consistent trend in real materials. This trend allows us to predict which systems may be correctly identified as Kondo systems. A strong anticorrelation between the size of the hybridization function and the volume of the systems has been observed. The information entropy for this set of systems is about 0.42. Our approach demonstrates the predictive power of materials informatics when a large number of materials is used to establish significant trends. This predictive power can be used to design new materials with desired properties. The applicability of this approach for other correlated electron systems is discussed.
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| 12. |
- Iusan, Diana, et al.
(författare)
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Effect of diffusion and alloying on the magnetic and transport properties of Fe/V/Fe trilayers
- 2007
-
Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 75:2, s. 024412-
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Tidskriftsartikel (refereegranskat)abstract
- The magnetic and transport properties of the Fe/V/Fe(001) trilayers were studied using the self-consistent Green's function technique based on the tight-binding linear muffin-tin orbital method in the atomic-sphere approximation. The coherent potential approximation was used to describe the effects of interdiffusion and alloying at the interfaces on the properties of the semi-infinite bcc Fe(001)/mFe/nV/mFe/Fe(001) trilayers. The electric conductance was calculated using the Kubo-Landauer formalism, in the current-perpendicular-to-plane geometry. It is shown that a dipole moment is created at the Fe/V interface due to the charge transfer from vanadium to iron, and a small induced magnetic moment is present in the first vanadium layer and is antiparallel to that of iron. The interlayer exchange coupling shows rapid oscillations for small spacer thicknesses, and the interdiffusion and alloying at the interface stabilize the ferromagnetic coupling. Moreover, the interdiffusion reduces the vanadium-induced magnetic moment and increases the iron magnetic moment at the interface. The giant magnetoresistance (GMR) ratio presents damped oscillations as a function of the vanadium spacer thickness. The interdiffusion and the presence of Mn impurities at the interface reduce considerably the GMR ratio and produce results that are in agreement with experimental data.
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| 13. |
- Iusan, Diana, et al.
(författare)
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Effects of strain on ferroelectric polarization and magnetism in orthorhombic HoMnO3
- 2013
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 87:1, s. 014403-
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Tidskriftsartikel (refereegranskat)abstract
- We explore how the ferroelectric polarization of antiferromagnetic E-type orthorhombic HoMnO3 can be increased, by investigating the effects of in-plane strain on both the magnetic properties and the ferroelectric polarization, using combined density functional theory calculations and a model Hamiltonian technique. Our results show that the net polarization is strongly enhanced under compressive strain, due to an increase of the electronic contribution to the polarization. In contrast, the ionic contribution is found to decrease. We identify the electron-lattice coupling, due to Jahn-Teller (JT) distortions, and its response to strain, to be responsible for the observed behavior. The JT-induced orbital ordering of occupied Mn-e(g)(1) electrons in alternating 3x(2)-r(2)/3y(2)-r(2) orbital states in the unstrained structure, changes under in-plane compressive strain to a mixture with x(2)-z(2)/y(2)-Z(2) states. The asymmetric hopping of e(g) electrons between Mn ions along zigzag spin chains (typical of the AFM-E spin configuration) is therefore enhanced under strain, explaining the large value of the polarization. Using a degenerate double-exchange model including electron-phonon interaction, we reproduce the change in the orbital ordering pattern. In this picture, the orbital ordering change is related to a change of the Berry phase of the e(g) electrons. This causes an increase of the electronic contribution to the polarization.
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| 14. |
- Iusan, Diana, et al.
(författare)
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Electronic structure and chemical and magnetic interactions in ZnO doped with Co and Al : Experiments and ab initio density-functional calculations
- 2008
-
Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 78:8, s. 085319-
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Tidskriftsartikel (refereegranskat)abstract
- We present results of electronic structure and magnetization measurements of Co:ZnO and Co:ZnO codoped with Al thin-film samples fabricated by solution-based methods together with ab initio electronic structure calculations. Electronic structure measurements indicate that the Co states lie close to the valence-band edge with pinning of the Fermi level primarily due to native defects yielding a heavily n-doped material. The findings in the electronic structure measurements are corroborated by results from theoretical calculations. We find that it is necessary to go beyond the local-density approximation to achieve agreement with experiments. Moreover, the theoretical calculations indicate a tendency for the formation of Co clusters, giving rise to an antiferromagnetic exchange interaction between the Co atoms. The magnetization measurements are well in line with the theoretical predictions, showing a dominating superparamagnetic behavior arising from small antiferromagnetic clusters containing uncompensated spins.
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| 15. |
- Iusan, Diana, et al.
(författare)
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Influence of defects on the magnetism of Mn-doped ZnO
- 2007
-
Ingår i: Journal of Applied Physics. - : AIP Publishing. - 0021-8979 .- 1089-7550. ; 101:9, s. 09H101-
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Tidskriftsartikel (refereegranskat)abstract
- The properties of dilute magnetic semiconductors are usually strongly influenced by the defects present in the system. Ab initio calculations may provide valuable insight for the microscopic understanding of the interactions with defects. Here, we present studies of Mn-doped ZnO in the presence of several defects by a combined approach of ab initio electronic structure calculations using Korringa-Kohn-Rostoker-coherent potential approximation and Monte Carlo simulations (MCSs). Electronic structure and magnetic interactions have similar trends for wurtzite and zinc-blende crystal structures. A weak antiferromagnetic interaction has been found for 5% Mn doping in defect-free ZnO. Defects such as O vacancies and Zn interstitials lead to antiferromagnetic interactions between the Mn atoms, while Zn vacancies and oxygen substitution by nitrogen yield ferromagnetic interactions. As the concentration of Mn is low and the exchange interactions are short ranged, MCSs show small values of Curie temperatures (not more than 50 K). However, for a few cases with codoping of Mn and defects, we obtained higher Curie temperatures (around 130 K). Estimates of the Curie temperatures, assuming an average separation of the Mn atoms in the mean-field solution of Heisenberg model, are in very good agreement with the results obtained from MCS.
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| 16. |
- Iusan, Diana Mihaela
(författare)
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Density Functional Theory Applied to Materials for Spintronics
- 2010
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Doktorsavhandling (övrigt vetenskapligt/konstnärligt)abstract
- The properties of dilute magnetic semiconductors have been studied by combined ab initio, Monte Carlo, and experimental techniques. This class of materials could be very important for future spintronic devices, that offer enriched functionality by making use of both the spin and the charge of the electrons. The main part of the thesis concerns the transition metal doped ZnO. The role of defects on the magnetic interactions in Mn-doped ZnO was investigated. In the presence of acceptor defects such as zinc vacancies and oxygen substitution by nitrogen, the magnetic interactions are ferromagnetic. For dilute concentrations of Mn (~ 5%) the ordering temperature of the system is low, due to the short ranged character of the exchange interactions and disorder effects. The clustering tendency of the Co atoms in a ZnO matrix was also studied. The electronic structure, and in turn the magnetic interactions among the Co atoms, is strongly dependent on the exchange-correlation functional used. It is found that Co impurities tend to form nanoclusters and that the interactions among these atoms are antiferromagnetic within the local spin density approximation + Hubbard U approach. The electronic structure, as well as the chemical and magnetic interactions in Co and (Co,Al)-doped ZnO, was investigated by joined experimental and theoretical techniques. For a good agreement between the two, approximations beyond the local density approximation must be used. It is found that the Co atoms prefer to cluster within the semiconducting matrix, a tendency which is increased with Al co-doping. We envision that it is best to describe the system as superparamagnetic due to the formation of Co nanoclusters within which the interactions are antiferromagnetic. The magnetic anisotropy and evolution of magnetic domains in Fe81Ni19/Co(001) superlattices were investigated both experimentally, as well as using model spin dynamics. A magnetic reorientation transition was found.
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| 17. |
- Iusan, Diana, et al.
(författare)
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Microscopic picture of Co clustering in ZnO
- 2009
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - : The American Physical Society. - 1098-0121 .- 1550-235X. ; 79:12, s. 125202-
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Tidskriftsartikel (refereegranskat)abstract
- Density functional theory was applied to study the chemical and magnetic interactions between Co atoms doped in ZnO. It was found that the Co impurities tend to form nanoclusters and the interactions between these atoms are antiferromagnetic within the local spin-density approximation (LSDA)+Hubbard U approach. The extracted interatomic exchange parameters agree reasonably well with recent experimental results. We have analyzed and compared the electronic structure obtained using the LSDA and LSDA+U approaches and found that the LSDA+U gives the most reasonable result, highlighting the importance of short-ranged antiferromagnetic interactions due to superexchange.
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| 18. |
- Iusan, Diana, et al.
(författare)
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Role of defects on the magnetic interactions in Mn-doped ZnO
- 2007
-
Ingår i: Physica status solidi. A, Applied research. - : Wiley. - 0031-8965 .- 1521-396X. ; 204:1, s. 53-60
-
Tidskriftsartikel (refereegranskat)abstract
- Oxide based diluted magnetic semiconductors are highly controversial from the point of view of intrinsic ferromagnetism brought in by doping with transition metal ions. By ab-initio Korringa-Kohn-Rostoker-Coherent-Potential-Approximation (KKR-CPA) calculations in the framework of density functional theory, we have obtained the electronic structure and magnetic exchange interaction parameters of Mn-doped ZnO in the presence and absence of several types of defects. A weak antiferromagnetic exchange interaction is observed in pure Mn-doped ZnO in the dilute limit with an increase in the strength of interactions with increasing concentration of Mn. In the presence of donor defects, such as oxygen vacancies and interstitial Zn, the interactions remain antiferromagnetic whereas in case of acceptor defects like Zn vacancies and N substitution of O, ferromagnetic interactions are observed. We have used the ab-initio exchange parameters in Monte-Carlo simulations for calculating finite temperature properties. Due to the short ranged behavior of interactions and disorder effects, the Curie temperatures calculated from Monte Carlo simulations show moderate values, not exceeding 50 K when the Mn content is 5%.
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| 19. |
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| 20. |
- Iusan, Diana, et al.
(författare)
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Theoretical study of the magnetism of Mn-doped ZnO with and without defects
- 2006
-
Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 74:23, s. 235208-
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Tidskriftsartikel (refereegranskat)abstract
- We calculate the exchange interaction parameters of a classical Heisenberg Hamiltonian for Mn-doped ZnO (Mn concentration between 5% and 20%) by an ab initio Korringa-Kohn-Rostoker coherent-potential-approximation method in the framework of density functional theory. A weak antiferromagnetic exchange interaction is observed in pure Mn-doped ZnO in the dilute limit with an increase in the strength of interactions with increasing concentration of Mn. In the presence of donor defects, such as oxygen vacancies and interstitial Zn, the interactions remain antiferromagnetic, whereas in case of acceptor defects like Zn vacancies and N substitution of O, ferromagnetic interactions are observed. Due to the short-ranged character of interactions and disorder effects, the Curie temperatures calculated from Monte Carlo simulations yield low values (∼45 K). However, in a few combinations of Mn and defect concentrations, the calculated Curie temperature can be as high as 135 K. If clustering of Mn atoms on a zinc-blende lattice is taken into account, the Mn-Mn spin correlations within a cluster are found to persist up to 600 K. Finally, we have shown that a modified mean-field theory, which we refer to as the “average mean field” estimate, yields values of the ordering temperature that are in good agreement with Monte Carlo simulations.
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| 21. |
- Jonsson, Viktor, et al.
(författare)
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Photoelectron dispersion in metallic and insulating thin films
- 2021
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Ingår i: Physical Review Research. - : American Physical Society. - 2643-1564. ; 3:3
-
Tidskriftsartikel (refereegranskat)abstract
- The underlying mechanism behind the metal-to-insulator transition in is still a topic of intense debate. The two leading theoretical interpretations associate the transition with either electron-lattice or electron-electron correlations. Novel experimental results are required to converge towards one of the two scenarios. Here we report on a temperature-dependent angle-resolved photoelectron study of thin films across the metal-to-insulator transition. The obtained experimental results are compared to density functional theory calculations. We find an overall energy shift and compression of the electronic band structure across the transition while the overall band topology is conserved. The results demonstrate the importance of electron-electron correlations in establishing the insulating state.
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| 22. |
- Kádas, Krisztina, et al.
(författare)
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AlM2B2 (M = Cr, Mn, Fe, Co, Ni) : a group of nanolaminated materials
- 2017
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Ingår i: Journal of Physics. - : Institute of Physics Publishing (IOPP). - 0953-8984 .- 1361-648X. ; 29:15
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Tidskriftsartikel (refereegranskat)abstract
- Combining theory with experiments, we study the phase stability, elastic properties, electronic structure and hardness of layered ternary borides AlCr2B2, AlMn2B2, AlFe2B2, AlCo2B2, and AlNi2B2. We find that the first three borides of this series are stable phases, while AlCo2B2 and AlNi2B2 are metastable. We show that the elasticity increases in the boride series, and predict that AlCr2B2, AlMn2B2, and AlFe2B2 are more brittle, while AlCo2B2 and AlNi2B2 are more ductile. We propose that the elasticity of AlFe2B2 can be improved by alloying it with cobalt or nickel, or a combination of them. We present evidence that these ternary borides represent nanolaminated systems. Based on SEM measurements, we demonstrate that they exhibit the delamination phenomena, which leads to a reduced hardness compared to transition metal mono-and diborides. We discuss the background of delamination by analyzing chemical bonding and theoretical work of separation in these borides.
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| 23. |
- Kamber, Umut, et al.
(författare)
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Self-induced spin glass state in elemental and crystalline neodymium
- 2020
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Ingår i: Science. - : American Association for the Advancement of Science. - 0036-8075 .- 1095-9203. ; 368:6494
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Tidskriftsartikel (refereegranskat)abstract
- Spin glasses are a highly complex magnetic state of matter intricately linked to spin frustration and structural disorder. They exhibit no long-range order and exude aging phenomena, distinguishing them from quantum spin liquids. We report a previously unknown type of spin glass state, the spin-Q glass, observable in bulk-like crystalline metallic neodymium thick films. Using spin-polarized scanning tunneling microscopy combined with ab initio calculations and atomistic spin-dynamics simulations, we visualized the variations in atomic-scale noncolinear order and its response to magnetic field and temperature. We quantified the aging phenomena relating the glassiness to crystalline symmetry and the energy landscape. This result not only resolves the long-standing debate of the magnetism of neodymium, but also suggests that glassiness may arise in other magnetic solids lacking extrinsic disorder.
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| 24. |
- Lejaeghere, Kurt, et al.
(författare)
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Reproducibility in density functional theory calculations of solids.
- 2016
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Ingår i: Science. - : American Association for the Advancement of Science (AAAS). - 0036-8075 .- 1095-9203. ; 351:6280, s. 1415-1422
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Tidskriftsartikel (refereegranskat)abstract
- The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the reproducibility of such predictions. We report the results of a community-wide effort that compared 15 solid-state codes, using 40 different potentials or basis set types, to assess the quality of the Perdew-Burke-Ernzerhof equations of state for 71 elemental crystals. We conclude that predictions from recent codes and pseudopotentials agree very well, with pairwise differences that are comparable to those between different high-precision experiments. Older methods, however, have less precise agreement. Our benchmark provides a framework for users and developers to document the precision of new applications and methodological improvements.
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| 25. |
- Paul, Souvik, et al.
(författare)
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Investigation of the spectral properties and magnetism of BiFeO3 by dynamical mean-field theory
- 2018
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Ingår i: Physical Review B. - : American Physical Society. - 2469-9950 .- 2469-9969. ; 97:12
-
Tidskriftsartikel (refereegranskat)abstract
- Using the local density approximation plus dynamical mean-field theory (LDA+DMFT), we have computed the valence-band photoelectron spectra and magnetic excitation spectra of BiFeO3, one of the most studied multiferroics. Within the DMFT approach, the local impurity problem is tackled by the exact diagonalization solver. The solution of the impurity problem within the LDA+DMFT method for the paramagnetic and magnetically ordered phases produces result in agreement with the experimental data on electronic and magnetic structures. For comparison, we also present results obtained by the LDA+U approach which is commonly used to compute the physical properties of this compound. Our LDA+DMFT derived electronic spectra match adequately with the experimental hard x-ray photoelectron spectroscopy and resonant photoelectron spectroscopy for Fe 3d states, whereas the LDA+U method fails to capture the general features of the measured spectra. This indicates the importance of accurately incorporating the dynamical aspect of electronic correlation among Fe 3d orbitals to reproduce the experimental excitation spectra. Specifically, the LDA+DMFT derived density of states exhibits a significant amount of Fe 3d states at the position of Bi lone pairs, implying that the latter are not alone in the spectral scenario. This fact might modify our interpretation about the origin of ferroelectric polarization in this material. Our study demonstrates that the combination of orbital cross sections for the constituent elements and broadening schemes for the spectral functions are crucial to explain the detailed structures of the experimental electronic spectra. Our magnetic excitation spectra computed from the LDA+DMFT result conform well with the inelastic neutron scattering data.
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| 26. |
- Sanyal, Biplab, et al.
(författare)
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Electronic structure of Co doped ZnO : Theory and experiment
- 2008
-
Ingår i: Journal of Applied Physics. - : AIP Publishing. - 0021-8979 .- 1089-7550. ; 103:7, s. 07D130-
-
Tidskriftsartikel (refereegranskat)abstract
- We have studied the electronic structure of Co doped ZnO by theory and experiment. Photoelectron and x-ray absorption spectroscopy experiments were performed on 5% Co doped ZnO thin films. The results show that Co-3d states lie in the valence band and hybridize considerably with O-2p states. These results compare qualitatively with our density functional calculations combined with a Hubbard approach to include strong electron correlations within the Co-3d state.
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| 27. |
- Sanyal, Biplab, et al.
(författare)
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Inhomogeneity in Co Doped ZnO Diluted Magnetic Semiconductor
- 2008
-
Ingår i: Journal of Applied Physics. - : AIP Publishing. - 0021-8979 .- 1089-7550. ; 103:7, s. 07D131-
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Tidskriftsartikel (refereegranskat)abstract
- Here, we have studied the chemical and magnetic interactions in Co doped ZnO diluted magnetic semiconductor by ab initio density functional calculations. The calculated chemical pair interaction parameters suggest a strong tendency of clustering between Co atoms. Both chemical and magnetic pair interaction parameters are short ranged with a large first neighbor interaction. Monte Carlo simulations show that the Curie temperature for a homogeneous sample is low, whereas allowing for an inhomogeneous growth results in very high Curie temperatures. It is argued that these inhomogeneities may be the reason for the observation of high Curie temperatures in Co doped ZnO. It is also demonstrated that the electronic structure is modified significantly in presence of Co clusters.
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| 28. |
- Skubic, Björn, et al.
(författare)
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Competing Exchange Interactions in Magnetic Multilayers
- 2006
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Ingår i: Physical Review Letters. - 0031-9007 .- 1079-7114. ; 96, s. 057205-
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Tidskriftsartikel (refereegranskat)abstract
- We have studied alloying of the nonmagnetic spacer layer with a magnetic material as a method of tuning the interlayer coupling in magnetic multilayers. We have specifically studied the Fe/V(100) system by alloying the spacer V with various amounts of Fe. For some Fe concentrations in the spacer, it is possible to create a competition between antiferromagnetic Ruderman-Kittel-Kasuya-Yoshida exchange and direct ferromagnetic exchange coupling. The exchange coupling and transport properties for a large span of systems with different spacer concentrations and thicknesses were calculated and measured experimentally and good agreement between observations and theory was observed. A reduction in magnetoresistance of about 50% was observed close to the switchover from antiferromagnetic to ferromagnetic coupling.
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| 29. |
- Verlhac, Benjamin, et al.
(författare)
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Thermally induced magnetic order from glassiness in elemental neodymium
- 2022
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Ingår i: Nature Physics. - : Nature Portfolio. - 1745-2473 .- 1745-2481. ; 18:8, s. 905-911
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Tidskriftsartikel (refereegranskat)abstract
- At finite temperatures, fluctuations invariably introduce disorder and are responsible for ultimately destroying ordered phases. Here we present an unusual magnetic transition in elemental neodymium where, with increasing temperature, long-range multiply periodic 'multi-Q' magnetic order emerges from a self-induced spin glass. Using temperature-dependent spin-polarized scanning tunnelling microscopy, we characterize the local order of a previously reported spin glass phase, and quantify the emergence of long-range multi-Q order with increasing temperature. We develop two analysis tools that allow us to determine the glass transition temperature from measurements of the spatially dependent magnetization. We compare these observations with atomistic spin dynamics simulations, which reproduce the qualitative observation of a phase transition from a low-temperature spin glass phase to an intermediate ordered multi-Q phase. These simulations trace the origin of the unexpected high-temperature order in weakened frustration driven by temperature-dependent sublattice correlations. These findings constitute an example of order from disorder, and provide a platform to study the rich magnetization dynamics of a self-induced spin glass.Thermal fluctuations associated with higher temperatures normally destroy long-range order, but in some circumstances they can stabilize new ordered phases. This 'order by disorder' phenomenon has now been observed in the magnetic phases of neodymium.
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