| 1. |
- 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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| 2. |
- Betti, M. G., et al.
(författare)
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A design for an electromagnetic filter for precision energy measurements at the tritium endpoint
- 2019
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Ingår i: Progress in Particle and Nuclear Physics. - : Elsevier BV. - 0146-6410 .- 1873-2224. ; 106, s. 120-131
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Forskningsöversikt (refereegranskat)abstract
- We present a detailed description of the electromagnetic filter for the PTOLEMY project to directly detect the Cosmic Neutrino Background (CNB). Starting with an initial estimate for the orbital magnetic moment, the higher-order drift process of E x B is configured to balance the gradient-B drift motion of the electron in such a way as to guide the trajectory into the standing voltage potential along the mid-plane of the filter. As a function of drift distance along the length of the filter, the filter zooms in with exponentially increasing precision on the transverse velocity component of the electron kinetic energy. This yields a linear dimension for the total filter length that is exceptionally compact compared to previous techniques for electromagnetic filtering. The parallel velocity component of the electron kinetic energy oscillates in an electrostatic harmonic trap as the electron drifts along the length of the filter. An analysis of the phase-space volume conservation validates the expected behavior of the filter from the adiabatic invariance of the orbital magnetic moment and energy conservation following Liouville's theorem for Hamiltonian systems.
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| 3. |
- 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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| 4. |
- Hedman, Daniel, 1989-
(författare)
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Linking Stability of Single-Walled Carbon Nanotubes with Growth Products
- 2017
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Konferensbidrag (övrigt vetenskapligt/konstnärligt)abstract
- Many of the envisioned products and technologies using single-walled carbon nanotubes (SWCNTs) are only possible with a uniform product. Thus, control over the chirality during catalytical chemical vapor deposition (CCVD) growth of SWCNTs is necessary. Our highlighted works1,2 focuses on stabilities of SWCNTs and how that relates to growth, in order to reach the ultimate goal of chirality-specific growth. In ref.1 density functional theory (DFT) has been used to calculate the stability of SWCNT-fragments of all chiralities in the (n+m) = 8 to 18 series. The fragment stabilities are compare to the chiralities of actual CCVD products from all properly analysed experiments to date. The results show that in 84% of the cases the experimental products represent chiralities among the most stable SWCNT-fragments (within 0.2 eV) from the calculations. The analysed products from growth experiments show that diameters of SWCNTs are governed by the well-known relation to the size of the catalytic particle and that the specific chirality of SWCNT products are strongly dependent on the stability of the tubes within each series, suggesting thermodynamic control at the early stage of growth. Analysis of the relative energy show that for the lower series 8 to 10, zigzag SWCNTs are the most stable and for the higher series 11 to 18 the most stable chirality changes from zigzag to armchair. This switch in stability between armchair and zigzag chiralities is studied further in ref.2, where DFT was used to calculate the stability of armchair and zigzag SWCNTs and graphene nanoribbons (GNRs) of different lengths. The calculations show that the stability of armchair and zigzag tubes has different linear dependence with regard to their length, with switches in the most stable chirality occurring at specific lengths for each SWCNT-series. These dependencies are explained by competing edge and curvature energies. Within each series armchair nanotubes are the most stable at short lengths, while zigzag nanotubes are the most stable at long lengths, this sheds new light into why armchair and near-armchair tubes are the dominant product from CCVD growth, if templating is not used. Paradoxically, the stability of armchair nanotubes at short lengths favors their growth although zigzag nanotubes are more stable at long lengths, resulting in the production of the least stable SWCNTs.
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| 5. |
- Hedman, Daniel, 1989-
(författare)
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On the Stability of Single-Walled Carbon Nanotubes and how it relates to Growth
- 2017
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Ingår i: CCTN17.
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Konferensbidrag (övrigt vetenskapligt/konstnärligt)abstract
- Many envisioned products and technologies using single-walled carbon nanotubes (SWCNTs) are only possible with a uniform product. Thus, control over the chirality during catalytical chemical vapor deposition (CCVD) growth is necessary. Our highlighted works [1,2] focuses on stabilities of SWCNTs and how they relate to growth. In ref. [1] density functional theory (DFT) is used to calculate the stability of SWCNT-fragments of all chiralities in the 8-18 series. The fragment stabilities are compare with chiralities from actual CCVD products. The results show that 84% of the experimental products represent chiralities among the most stable SWCNT-fragments (within 0.2 eV) from the calculations. The analyzed products from growth experiments show that the chirality of SWCNT products are strongly dependent on the stability of the tubes within each series, suggesting thermodynamic control at the early stage of growth. Analysis of the relative energy show that for lower series 8-10, zigzag SWCNTs are the most stable and for higher series 11-18 the most stable chirality changes from zigzag to armchair. This switch in stability is studied further in ref. [2], where DFT is used to calculate the stability of armchair and zigzag SWCNTs and graphene nanoribbons of different lengths. The calculations show that the stability of armchair and zigzag tubes have different linear dependence with regards to their length, with switches in the most stable chirality occurring at specific lengths for each SWCNT-series. These dependencies are explained by competing edge and curvature energies. Within each series armchair nanotubes are most stable at short lengths, while zigzag nanotubes are most stable at long lengths. This sheds new light into why armchair and near-armchair tubes are dominant products from CCVD growth.[1] D. Hedman, H.R Barzegar, A. Rosen, T. Wågberg, J.A Larsson, Sci. Rep., 2015, 5, 16850. [2] D. Hedman, J.A. Larsson, Carbon, 2017, 116, 443.
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| 6. |
- Sarmad, Shokat, et al.
(författare)
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Amine functionalized deep eutectic solvent for CO2 capture : Measurements and modeling
- 2020
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Ingår i: Journal of Molecular Liquids. - : Elsevier. - 0167-7322 .- 1873-3166. ; 309
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Tidskriftsartikel (refereegranskat)abstract
- Deep eutectic solvents (DESs) have gained a great interest among researchers owing to their inherent advantages to become an adaptable alternative to ionic liquids (ILs) and common amine solutions for CO2 capture. In the present study, we prepared five new three-component DESs by functionalization of choline chloride-ethanolamine (1,7, mol,mol) DES using different types of amines: diethanolamine (amine type 2), methyldiethanolamine (amine type 3), piperazine (amine type 2) as well as 1-(2-aminoethyl)piperazine (amine type 1 and 2). All of the prepared DESs are liquid at room temperature and their melting points were in the range of 265–276 K. The solubility of CO2 in the studied DESs was measured at pressures up to 2 MPa and 298.15 K. The obtained experimental data were analyzed by the use of generic Redlich-Kwong equation of state (RK-EOS) model and Henry's law constant have been calculated from the obtained experimental data through the EOS correlation. All the studied DESs show chemical absorption of CO2 which can be approved based on the excess enthalpy and Gibbs energy functions. FT-IR spectroscopy and 13C NMR verified the formation of carbamate in the CO2 absorption process which revealed the chemisorption of CO2 in the studied DESs. The ideal association model has been utilized to describe the excess thermodynamic functions and two different types of the chemical association have been detected AB2 and AB, (A refer to DESs and B to CO2). Based on the obtained solubility data, the amines that enhanced the absorption capacity of choline chloride-ethanolamine (1,7) follow the trend as follows: piperazine > aminoethylpiperazine > methyldiethanolamine > diethanolamine. Therefore, piperazine can be considered as an absorption enhancer. The viscosity of DESs before and after CO2 absorption as well as the thermal behavior of the DESs were also investigated.
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| 7. |
- Tengdin, Phoebe, et al.
(författare)
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Direct light–induced spin transfer between different elements in a spintronic Heusler material via femtosecond laser excitation
- 2020
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Ingår i: Science Advances. - : American Association for the Advancement of Science. - 2375-2548. ; 6:3
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Tidskriftsartikel (refereegranskat)abstract
- Heusler compounds are exciting materials for future spintronics applications because they display a wide range of tunable electronic and magnetic interactions. Here, we use a femtosecond laser to directly transfer spin polarization from one element to another in a half-metallic Heusler material, Co2MnGe. This spin transfer initiates as soon as light is incident on the material, demonstrating spatial transfer of angular momentum between neighboring atomic sites on time scales < 10 fs. Using ultrafast high harmonic pulses to simultaneously and independently probe the magnetic state of two elements during laser excitation, we find that the magnetization of Co is enhanced, while that of Mn rapidly quenches. Density functional theory calculations show that the optical excitation directly transfers spin from one magnetic sublattice to another through preferred spin-polarized excitation pathways. This direct manipulation of spins via light provides a path toward spintronic devices that can operate on few-femtosecond or faster time scales.
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| 8. |
- Valter, Mikael, 1991, et al.
(författare)
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Electrooxidation of Glycerol on Gold in Acidic Medium: A Combined Experimental and DFT Study
- 2018
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Ingår i: Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 122:19, s. 10489-10494
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Tidskriftsartikel (refereegranskat)abstract
- Glycerol is a byproduct of biodiesel production and an abundant feedstock for synthesis of high-value chemicals. A promising approach for valorization of glycerol is electrooxidation on gold. In this work, we investigate electrooxidation of glycerol on gold in acidic media using cyclic voltammetry and density functional theory calculations. Experimentally, we observe activity for electrooxidation above a potential of 0.5 V vs. the reversible hydrogen electrode (RHE). A Pourbaix diagram is calculated to evaluate the surface coverage under reaction conditions, indicating that *O and *OH are not present at the measured onset potential. Computationally, we find that the onset potentials for partial dehydrogenation of glycerol to dihydroxyacetone, 2,3-dihydroxy-2-propenal and glyceraldehyde are 0.39, 0.39, and 0.60 V vs. RHE, respectively, while complete dehydrogenation to carbon monoxide requires 0.50 V vs. RHE. Our theoretical and experimental findings are in agreement and show the possibility of using gold as a catalyst for production of hydrogen and other valuable chemicals from glycerol.
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| 9. |
- Aleksandrovskii, A. N., et al.
(författare)
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Negative thermal expansion of fullerite C60 at helium temperatures
- 1997
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Ingår i: Low temperature physics (Woodbury, N.Y., Print). - : AIP Publishing. - 1063-777X .- 1090-6517. ; 23:11, s. 943-946
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Tidskriftsartikel (refereegranskat)abstract
- The thermal expansion of fullerite C60 has been measured in the temperature range 2–9 K. A compacted fullerite sample with a diameter of about 6 mm and height of 2.4 mm was used. It was found that at temperatures below ~ 3.4 K the linear thermal expansion coefficient becomes negative. At temperatures above 5 K our results are in good agreement with the available literature data. A qualitative explanation of the results is proposed
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| 10. |
- Aleksandrovskii, A. N., et al.
(författare)
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Thermal expansion of single-crystal fullerite C60 at helium temperatures
- 2000
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Ingår i: Low temperature physics (Woodbury, N.Y., Print). - : AIP Publishing. - 1063-777X .- 1090-6517. ; 26:1, s. 75-80
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Tidskriftsartikel (refereegranskat)abstract
- The thermal expansion of single-crystal fullerite C60 has been studied in the range of liquid-helium temperatures (2–10 K). At temperatures below ~4.5 K the thermal expansion of fullerite C60 becomes negative, in agreement with the previous results on polycrystalline materials. A qualitative explanation of the results is proposed.
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