| 1. |
- Ahlberg, Martina, et al.
(författare)
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Effect of ferromagnetic proximity on critical behavior
- 2012
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Ingår i: Physical Review B Condensed Matter. - 0163-1829 .- 1095-3795. ; 85:22, s. 224425-1-224425-6
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Tidskriftsartikel (refereegranskat)abstract
- We have investigated the magnetic phase transition in amorphous Fe93Zr7(x angstrom)/Co95Zr5(1 angstrom) multilayers, where x = 25, 50, and 75. The extremely thin CoZr layer induces magnetic order at temperatures well above the inherent ordering temperature of Fe93Zr7. The changes in the critical exponent beta, associated with the temperature dependence of the magnetization, imply a crossover from two-to three-dimensional behavior as the FeZr thickness is reduced, consistent with a substantial magnetic induction in the FeZr layers. In addition we determined the exponents delta and gamma, of the critical isotherm and the susceptibility, respectively, and their values confirm the nonuniversal character of the phase transition. Scaling of the results yields an excellent data collapse and is found to hold in the crossover regime where the universality hypothesis is not applicable.
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| 2. |
- Amft, Martin, et al.
(författare)
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Catalytic activity of small MgO-supported Au clusters towards CO oxidation : A density functional study
- 2010
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Ingår i: Physical Review B Condensed Matter. - 0163-1829 .- 1095-3795. ; 81:19, s. 195443-
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Tidskriftsartikel (refereegranskat)abstract
- In order to explain the experimentally found catalytic characteristics of Au1-4 /MgO (100) we have performed a comprehensive density functional study of these systems and their ability to (co)adsorb CO and O2 molecules. Starting from the carefully determined ground-state structures we have analyzed binding mechanisms, the influence of spin-orbit coupling, and charge redistributions in Au1-4 /MgO+CO (O2). Experimentally Au1,2 /MgO were found to be inactive under a mixed atmosphere. We show that O2 strongly binds to Au1 /MgO that prevents coadsorption. Although a catalytic reaction cycle towards CO oxidation, analogous to the gas phase reaction involving Au 2-, is energetically possible for Au2 /MgO, the cluster will get blocked by a strongly bound CO. On the other hand, the catalytic activity of Au3,4 /MgO could be explained by their ability to coadsorb CO and O2, hence indicating the occurrence of a Langmuir- Hinshelwood-type reaction mechanism for these clusters.
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| 3. |
- Amft, Martin, et al.
(författare)
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Small gold clusters on graphene, their mobility and clustering : a DFT study
- 2011
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Ingår i: Physical Review B Condensed Matter. - : IOP Publishing. - 0163-1829 .- 1095-3795. ; 23:20, s. 205301-
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Tidskriftsartikel (refereegranskat)abstract
- Motivated by the experimentally observed high mobility of gold atoms on graphene and their tendency to form nanometer-sized clusters, we present a density functional theory study of the ground state structures of small gold clusters on graphene, their mobility and clustering. Our detailed analysis of the electronic structures identifies the opportunity to form strong gold-gold bonds and the graphene-mediated interaction of the pre-adsorbed fragments as the driving forces behind gold's tendency to aggregate on graphene. While clusters containing up to three gold atoms have one unambiguous ground state structure, both gas phase isomers of a cluster with four gold atoms can be found on graphene. In the gas phase the diamond-shaped Au-4(D) cluster is the ground state structure, whereas the Y-shaped Au-4(Y) becomes the actual ground state when adsorbed on graphene. As we show, both clusters can be produced on graphene by two distinct clustering processes. We also studied in detail the stepwise formation of a gold dimer out of two pre-adsorbed adatoms, as well as the formation of Au-3. All reactions are exothermic and no further activation barriers, apart from the diffusion barriers, were found. The diffusion barriers of all studied clusters range from 4 to 36 meV only, and are substantially exceeded by the adsorption energies of -0.1 to -0.59 eV. This explains the high mobility of Au1-4 on graphene along the C-C bonds.
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| 4. |
- Baek, Seung Ki, et al.
(författare)
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Quantum Monte Carlo study of the transverse-field quantum Ising modelon infinite-dimensional structures
- 2011
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Ingår i: Physical Review B Condensed Matter. - : American Physical Society. - 0163-1829 .- 1095-3795. ; 84, s. 174419-
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Tidskriftsartikel (refereegranskat)abstract
- In a number of classical statistical-physical models, there exists acharacteristic dimensionality called the upper critical dimension abovewhich one observes the mean-field critical behavior. Instead of constructinghigh-dimensional lattices, however, one can also considerinfinite-dimensional structures, and the question is whether this mean-fieldcharacter extends to quantum-mechanical cases as well. We thereforeinvestigate the transverse-field quantum Ising model on the globally couplednetwork and on the Watts-Strogatz small-world network by means of quantum MonteCarlo simulations and the finite-size scaling analysis. We confirm that bothof the structures exhibit critical behavior consistent with the mean-fielddescription. In particular, we show that the existing cumulant methodhas difficulty in estimating the correct dynamic critical exponent andsuggest that an order parameter based on the quantum-mechanicalexpectation value can be a practically useful numerical observable todetermine critical behavior when there is no well-defined dimensionality.
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| 5. |
- Bergqvist, Lars, et al.
(författare)
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Atomistic spin dynamics of low-dimensional magnets
- 2013
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - : American Physical Society. - 1098-0121 .- 1550-235X. ; 87
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Tidskriftsartikel (refereegranskat)abstract
- We investigate the magnetic properties of a range of low-dimensional ferromagnets using a combination of first-principles calculations and atomistic spin dynamics simulations. This approach allows us to evaluate the ground state and finite temperature properties of experimentally well characterized systems such as Co/Cu(111), Co/Cu(001), Fe/Cu(001) and Fe/W(110), for different thicknesses of the magnetic layer. We compare our calculated spin wave spectra with experimental data available in the literature, and find a good quantitative agreement. We also predict magnon spectra for systems for which no experimental data exist at the moment, and estimate the role of temperature effects.
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| 6. |
- Bhandary, Sumanta, et al.
(författare)
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Manipulation of spin state of iron porphyrin by chemisorption on magnetic substrates
- 2013
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 88:2
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Tidskriftsartikel (refereegranskat)abstract
- One of the key factors behind the rapid evolution of molecular spintronics is the efficient realization of spin manipulation of organic molecules with a magnetic center. The spin state of such molecules may depend crucially on the interaction with the substrate on which they are adsorbed. In this paper we demonstrate, using ab initio density functional calculations, that the stabilization of a high spin state of an iron porphyrin (FeP) molecule can be achieved via chemisorption on magnetic substrates of different species and orientations, viz., Co(001), Ni(001), Ni(110), and Ni(111). The signature of chemisorption of FeP on magnetic substrates is evident from broad features in N K x-ray absorption (XA) and Fe L-2,L-3 x-ray magnetic circular dichroism (XMCD) measurements. Our theoretical calculations show that the strong covalent interaction with the substrate increases Fe-N bond lengths in FeP and hence a switching to a high spin state (S = 2) from an intermediate spin state (S = 1) is achieved. Due to chemisorption, ferromagnetic exchange interaction is established through a direct exchange between Fe and substrate magnetic atoms as well as through an indirect exchange via the N atoms in FeP. The mechanism of exchange interaction is further analyzed by considering structural models constructed from ab initio calculations. Also, it is found that the exchange interaction between Fe in FeP and a Ni substrate is almost 4 times smaller than with a Co substrate. Finally, we illustrate the possibility of detecting a change in the molecular spin state by XMCD, Raman spectroscopy, and spin-polarized scanning tunneling microscopy.
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| 7. |
- Bielecki, Johan, 1982, et al.
(författare)
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Structural and magnetic properties of isovalently substituted multiferroic BiFeO3 : Insights from Raman spectroscopy
- 2012
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Ingår i: Physical Review B Condensed Matter. - 0163-1829 .- 1095-3795. ; 86:184422
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Tidskriftsartikel (refereegranskat)abstract
- Raman spectra, supplemented by powder x-ray diffraction and magnetization data of isovalently A- and B-site substituted BiFeO3 in the Bi1−xLaxFeO3 (0≤x≤1), Bi1−xTbxFeO3 (0≤x≤0.2), and Bi0.9Sm0.1Fe1−xMnxO3 (0≤x≤0.3) series, are presented. A good agreement between the structural transitions observed by x-ray diffraction and the vibrational modes observed in the Raman spectra is found over the whole substitutional ranges, and in particular we find spectroscopic signatures of a PbZrO3-type structure for Bi0.8La0.2FeO3. Mode assignments in the substituted materials are made based on Raman spectra of the end-members BiFeO3 and LaFeO3. Moreover, by comparing spectra from all samples with R3c structure, the phonon assignment in BiFeO3 is revisited. A close connection between the degree of octahedral tilt and the Raman shift of the A1 oxygen a−a−a− tilt mode is established. An explanation for the strong second-order scattering observed in Bi1−xLaxFeO3 and Bi1−xTbxFeO3 is suggested, including the assignment of the previously mysterious BiFeO3 mode at 620 cm−1. Finally, the magnetization data indicates a transition from a cycloidal modulated state towards a canted antiferromagnet with increasing A-site substitution, while Bi0.9Sm0.1Fe1−xMnxO3 with x=0 and 0.15 exhibit an anomalous closing of the hysteresis loop at low temperatures. For low A-site substitution levels (x≤0.1) the decreasing Raman intensity of the Fe derived modes correlates with the partial destruction of the spin cycloid as the substitution level increases.
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| 8. |
- Bielecki, Johan, 1982, et al.
(författare)
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Two-component heat diffusion observed in LaMnO3 and La0.7Ca0.3MnO3
- 2010
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Ingår i: Physical Review B Condensed Matter. - : Americal Physical Society. - 0163-1829 .- 1095-3795. ; 81:6, s. art. no. 064434-
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Tidskriftsartikel (övrigt vetenskapligt/konstnärligt)abstract
- We investigate the low-temperature electron, lattice, and spin dynamics of LaMnO3 (LMO) and La0.7Ca0.3MnO3 (LCMO) by resonant pump-probe reflectance spectroscopy. Probing the high-spin d-d transition as a function of time delay and probe energy, we compare the responses of the Mott insulator and the double-exchange metal to the photoexcitation. Attempts have previously been made to describe the subpicosecond dynamics of colossal magnetoresistance manganites in terms of a phenomenological three-temperature model describing the energy transfer between the electron, lattice, and spin subsystems followed by a comparatively slow exponential decay back to the ground state. However, conflicting results have been reported. Here we first show clear evidence of an additional component in the long-term relaxation due to film-to-substrate heat diffusion and then develop a modified three-temperature model that gives a consistent account for this feature. We confirm our interpretation by using it to deduce the band gap in LMO. In addition, we also model the nonthermal subpicosecond dynamics, giving a full account of all observed transient features both in the insulating LMO and the metallic LCMO.
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| 9. |
- Bijelovic, Stojanka, et al.
(författare)
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Wear-resistant magnetic thin film material based on a Ti1−xFexC1−y nanocomposite alloy
- 2010
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Ingår i: Physical Review B Condensed Matter. - : The American Physical Society. - 0163-1829 .- 1095-3795. ; 81:1, s. 014405-
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Tidskriftsartikel (refereegranskat)abstract
- In this study we report on the film growth and characterization of thin films deposited on amorphous quartz. The experimental studies have been complemented by first-principles density-functional theory metastable Ti-Fe-C film changes. With increasing annealing time, there is a depletion of iron close to the surface of the film, while regions enriched in iron are simultaneously formed deeper into the film. Both the magnetic ordering temperature and the saturation magnetization changes significantly upon annealing. The DFT calculations show that the critical temperature and the magnetic moment both increase with increasing Fe and C-vacancy concentration. The formation of the metastable iron-rich Ti-Fe-C compound is reflected in the strong increase in the magnetic ordering temperature. Eventually, after enough annealing time nanocrystalline -Fe starts to precipitate, the amount and size of which can be controlled by the annealing procedure; after 20 min of annealing, the experimental results indicate a nanocrystalline iron-film embedded in a wear-resistant TiC compound. This conclusion is further supported by transmission electron microscopy studies on epitaxial Ti-Fe-C films deposited on single-crystalline MgO substrates where, upon annealing, an iron film embedded in TiC is formed. Our results suggest that annealing of metastable Ti-Fe-C films can be used as an efficient way of creating a wear-resistant magnetic thin film material. approximately 50-nm-thick Ti-Fe-CDFT calculations. Upon annealing of as-prepared films, the composition of the10 min, nanocrystalline -Fe starts to precipitate, the amount and size of which can be controlled by the annealing procedure; after 20 min of annealing, the experimental results indicate a nanocrystalline iron-film embedded in a wear-resistant TiC compound. This conclusion is further supported by transmission electron microscopy studies on epitaxial Ti-Fe-C films deposited on single-crystalline MgO substrates where, upon annealing, an iron film embedded in TiC is formed. Our results suggest that annealing of metastable Ti-Fe-C films can be used as an efficient way of creating a wear-resistant magnetic thin film material.
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| 10. |
- Black-Schaffer, Annica M., et al.
(författare)
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Spontaneous gap generation on the surface of weakly interacting topological insulators using nonmagnetic impurities
- 2014
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Ingår i: Physical Review B Condensed Matter. - 0163-1829 .- 1095-3795. ; 90:16, s. 161413-
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Tidskriftsartikel (refereegranskat)abstract
- Strong nonmagnetic impurities on the surface of three-dimensional topological insulators (TIs) generate localized resonance peaks close to the Dirac point. We show that this results in a strongly reduced critical Coulomb interaction strength to reach a magnetic surface state, following a Stoner-like criterion. Thus even weakly interacting TIs host a finite (local) magnetization around strong nonmagnetic impurities. The local magnetization gives rise to a global energy gap, linearly dependent on the maximum value of the magnetization but decreasing with reduced impurity concentration.
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