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Publications (10 of 603) Show all publications
Hultman, L., Mazur, S., Ankarcrona, C., Palmqvist, A., Abrahamsson, M., Antti, M.-L., . . . Berggren, M. (2024). Advanced materials provide solutions towards a sustainable world [Letter to the editor]. Nature Materials, 23(2), 160-161
Open this publication in new window or tab >>Advanced materials provide solutions towards a sustainable world
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2024 (English)In: Nature Materials, ISSN 1476-1122, E-ISSN 1476-4660, Vol. 23, no 2, p. 160-161Article in journal, Letter (Other academic) Published
Place, publisher, year, edition, pages
Springer Nature, 2024
National Category
Earth and Related Environmental Sciences
Identifiers
urn:nbn:se:uu:diva-527720 (URN)10.1038/s41563-023-01778-9 (DOI)001186346600016 ()38307974 (PubMedID)
Available from: 2024-05-07 Created: 2024-05-07 Last updated: 2024-05-07Bibliographically approved
Sousa, O. M., Assali, L. V., Lalic, M. ,., Araujo, M., Eriksson, O., Petrilli, H. M. & Klautau, A. B. (2024). Charging behavior of ZnMn2O4 and LiMn2O4 in a zinc- and lithium-ion battery: an ab initio study. Journal of Physics: Energy, 6(2), Article ID 025025.
Open this publication in new window or tab >>Charging behavior of ZnMn2O4 and LiMn2O4 in a zinc- and lithium-ion battery: an ab initio study
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2024 (English)In: Journal of Physics: Energy, E-ISSN 2515-7655, Vol. 6, no 2, article id 025025Article in journal (Refereed) Published
Abstract [en]

In the field of sustainable energy storage systems, zinc-ion batteries (ZIB) employing aqueous electrolytes have emerged as viable successors to the widely used lithium-ion batteries, attributed to their cost-effectiveness, environmental friendliness, and intrinsic safety features. Despite these advantages, the performance of ZIBs is significantly hindered by the scarcity of suitable cathode materials, positioning manganese zinc oxide (ZnMn2O4) as a potential solution. In this study, we describe the ZnMn2O4 (ZMO) compound focusing on its properties variations during Zn extraction and potential battery applications. For the sake of comparison, we also analyze the same properties of the LiMn2O4 in its tetragonal phase (TLMO), for the first time, motivated by a recent discovery that the substitution of Zn ions by Li in ZMO forms isostructural TLMO compound at room temperature. The study was conducted within the density functional theory (DFT) framework, where the structural, electronic, magnetic, electrochemical, and spectroscopic properties of ZMO and TLMO are investigated under various conditions. Although both systems crystallize in tetragonal structures, they demonstrate distinct electronic and magnetic properties due to different oxidation states of the Mn. Computationally optimized lattice parameters align closely with experimental values. The TLMO exhibits a narrower band gap compared to ZMO, indicating enhanced electrical conductivity. In addition, TLMO presented a lower diffusion energy barrier than ZMO, indicating better ionic conductivity. To evaluate the potential application of these materials in battery technologies, we further explored their volume changes during charging/discharging cycles, simulating Zn or Li ions extraction. TLMO underwent a significant volume contraction of 5.8% upon complete Li removal, while ZMO experienced a more pronounced contraction of 12.5% with full Zn removal. By adjusting ion extraction levels, it is possible to reduce these contractions, thereby approaching more viable battery applications. Voltage profiles, constructed from DFT-based simulation results, unveiled an average voltage of 4.05 V for TLMO, closely matching experimental values. Furthermore, spectroscopy results provide insights into the electronic transitions and validate the computational findings, consolidating our understanding of the intrinsic properties of ZMO and TLMO.

Place, publisher, year, edition, pages
Institute of Physics Publishing (IOPP), 2024
Keywords
cathode materials, LiMn2O4, ZnMn2O4, electronic structure
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-527891 (URN)10.1088/2515-7655/ad39dc (DOI)001208068500001 ()
Funder
Knut and Alice Wallenberg FoundationSwedish Research CouncilEU, European Research Council, 854843-FASTCORReSSENCE - An eScience CollaborationStandUpSwedish Energy Agency
Available from: 2024-05-14 Created: 2024-05-14 Last updated: 2024-05-14Bibliographically approved
Pankratova, M., Miranda, I. P., Thonig, D., Pereiro, M., Sjöqvist, E., Delin, A., . . . Bergman, A. (2024). Coupled atomistic spin-lattice simulations of ultrafast demagnetization in 3d ferromagnets. Scientific Reports, 14(1), Article ID 8138.
Open this publication in new window or tab >>Coupled atomistic spin-lattice simulations of ultrafast demagnetization in 3d ferromagnets
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2024 (English)In: Scientific Reports, E-ISSN 2045-2322, Vol. 14, no 1, article id 8138Article in journal (Refereed) Published
Abstract [en]

Despite decades of research, the role of the lattice and its coupling to the magnetisation during ultrafast demagnetisation processes is still not fully understood. Here we report on studies of both explicit and implicit lattice effects on laser induced ultrafast demagnetisation of bcc Fe and fcc Co. We do this using atomistic spin- and lattice dynamics simulations following a heat-conserving three-temperature model. We show that this type of Langevin-based simulation is able to reproduce observed trends of the ultrafast magnetization dynamics of fcc Co and bcc Fe. The parameters used in our models are all obtained from electronic structure theory, with the exception of the lattice dynamics damping term, where a range of parameters were investigated. It was found that while the explicit spin-lattice coupling in the studied systems does not impact the demagnetisation process notably, the lattice damping has a large influence on the details of the magnetization dynamics. The dynamics of Fe and Co following the absorption of a femtosecond laser pulse are compared with previous results for Ni and similarities and differences in the materials' behavior are analysed. For all elements investigated so far with this model, we obtain a linear relationship between the value of the maximally demagnetized state and the fluence of the laser pulse , which is in agreement with experiments. Moreover, we demonstrate that the demagnetization amplitude is largest for Ni and smallest for Co. This holds over a wide range of the reported electron-phonon couplings, and this demagnetization trend is in agreement with recent experiments.

Place, publisher, year, edition, pages
Springer Nature, 2024
National Category
Condensed Matter Physics Atom and Molecular Physics and Optics
Identifiers
urn:nbn:se:uu:diva-527250 (URN)10.1038/s41598-024-58662-y (DOI)001198141000015 ()38584162 (PubMedID)
Funder
Knut and Alice Wallenberg Foundation, 2018.0060Knut and Alice Wallenberg Foundation, 2021.0246Knut and Alice Wallenberg Foundation, 2022.0108EU, European Research Council, 854843-FASTCORRSwedish Foundation for Strategic ResearchStandUpSwedish Research Council, 2019-03666Swedish Research Council, 2016-05980Swedish Research Council, 2019-05304Olle Engkvists stiftelseeSSENCE - An eScience CollaborationNational Academic Infrastructure for Supercomputing in Sweden (NAISS), 2023/1-10National Academic Infrastructure for Supercomputing in Sweden (NAISS), 2023/5-454National Academic Infrastructure for Supercomputing in Sweden (NAISS), 2023/1-44Swedish Research Council, 2018-05973
Available from: 2024-04-26 Created: 2024-04-26 Last updated: 2024-04-26Bibliographically approved
Borisov, V., Salehi, N., Pereiro, M., Delin, A. & Eriksson, O. (2024). Dzyaloshinskii-Moriya interactions, Néel skyrmions and V4 magnetic clusters in multiferroic lacunar spinel GaV4S8. npj Computational Materials, 10(1), Article ID 53.
Open this publication in new window or tab >>Dzyaloshinskii-Moriya interactions, Néel skyrmions and V4 magnetic clusters in multiferroic lacunar spinel GaV4S8
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2024 (English)In: npj Computational Materials, E-ISSN 2057-3960, Vol. 10, no 1, article id 53Article in journal (Refereed) Published
Abstract [en]

Using ab initio density functional theory with static mean-field correlations, we calculate the Heisenberg and Dzyaloshinskii-Moriya interactions (DMI) for an atomistic spin Hamiltonian for the lacunar spinel, GaV4S8. The parameters describing these interactions are used in atomistic spin dynamics and micromagnetic simulations. The magnetic properties of the lacunar spinel GaV4S8, a material well-known from experiment to host magnetic skyrmions of Neel character, are simulated with these ab initio calculated parameters. The Dzyaloshinskii-Moriya contribution to the micromagnetic energy is a sum of two Lifshitz invariants, supporting the formation of Neel skyrmions and its symmetry agrees with what is usually expected for C-3 nu-symmetric systems. There are several conclusions one may draw from this work. One concerns the quantum nature of the magnetism, where we show that the precise magnetic state of the V-4 cluster is crucial for understanding quantitatively the magnetic phase diagram. In particular, we demonstrate that a distributed-moment state of each V4 cluster explains well a variety of properties of GaV4S8, such as the band gap, observed Curie temperature and especially the stability of Neel skyrmions in the experimentally relevant temperature and magnetic-field range. In addition, we find that electronic correlations change visibly the calculated value of the DMI.

Place, publisher, year, edition, pages
Springer Nature, 2024
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-526202 (URN)10.1038/s41524-024-01232-7 (DOI)001185607200001 ()
Funder
Swedish Research Council, 2018.0060Swedish Research Council, 2021.0246Swedish Research Council, 2022.0108Knut and Alice Wallenberg FoundationSwedish Research CouncilSwedish Foundation for Strategic ResearchSwedish Energy Agency, 854843-FASTCORREU, European Research CouncilStandUp, VR 2016-05980StandUp, VR 2019-05304Swedish Research CouncilKnut and Alice Wallenberg Foundation, 2022-06725Swedish Research Council
Available from: 2024-04-11 Created: 2024-04-11 Last updated: 2024-04-11Bibliographically approved
Posey, V. A., Turkel, S., Rezaee, M., Devarakonda, A., Kundu, A. K., Ong, C. S., . . . Roy, X. (2024). Two-dimensional heavy fermions in the van der Waals metal CeSiI. Nature, 625(7995), 483-488
Open this publication in new window or tab >>Two-dimensional heavy fermions in the van der Waals metal CeSiI
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2024 (English)In: Nature, ISSN 0028-0836, E-ISSN 1476-4687, Vol. 625, no 7995, p. 483-488Article in journal (Refereed) Published
Abstract [en]

Heavy-fermion metals are prototype systems for observing emergent quantum phases driven by electronic interactions1-6. A long-standing aspiration is the dimensional reduction of these materials to exert control over their quantum phases7-11, which remains a significant challenge because traditional intermetallic heavy-fermion compounds have three-dimensional atomic and electronic structures. Here we report comprehensive thermodynamic and spectroscopic evidence of an antiferromagnetically ordered heavy-fermion ground state in CeSiI, an intermetallic comprising two-dimensional (2D) metallic sheets held together by weak interlayer van der Waals (vdW) interactions. Owing to its vdW nature, CeSiI has a quasi-2D electronic structure, and we can control its physical dimension through exfoliation. The emergence of coherent hybridization of f and conduction electrons at low temperature is supported by the temperature evolution of angle-resolved photoemission and scanning tunnelling spectra near the Fermi level and by heat capacity measurements. Electrical transport measurements on few-layer flakes reveal heavy-fermion behaviour and magnetic order down to the ultra-thin regime. Our work establishes CeSiI and related materials as a unique platform for studying dimensionally confined heavy fermions in bulk crystals and employing 2D device fabrication techniques and vdW heterostructures12 to manipulate the interplay between Kondo screening, magnetic order and proximity effects.

Place, publisher, year, edition, pages
Springer Nature, 2024
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-524636 (URN)10.1038/s41586-023-06868-x (DOI)001157281900016 ()38233620 (PubMedID)
Funder
EU, European Research Council, 854843Swedish Research CouncilKnut and Alice Wallenberg FoundationSwedish National Infrastructure for Computing (SNIC), IT1453-22eSSENCE - An eScience CollaborationStandUp
Available from: 2024-03-13 Created: 2024-03-13 Last updated: 2024-03-13Bibliographically approved
Liu, Y., Benter, S., Ong, C. S., Maciel, R. P., Bjork, L., Irish, A., . . . Timm, R. (2023). A 2D Bismuth-Induced Honeycomb Surface Structure on GaAs(111). ACS Nano, 17(5), 5047-5058
Open this publication in new window or tab >>A 2D Bismuth-Induced Honeycomb Surface Structure on GaAs(111)
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2023 (English)In: ACS Nano, ISSN 1936-0851, E-ISSN 1936-086X, Vol. 17, no 5, p. 5047-5058Article in journal (Refereed) Published
Abstract [en]

Two-dimensional (2D) topological insulators have fascinating physical properties which are promising for applications within spintronics. In order to realize spintronic devices working at room temperature, materials with a large nontrivial gap are needed. Bismuthene, a 2D layer of Bi atoms in a honeycomb structure, has recently attracted strong attention because of its record-large nontrivial gap, which is due to the strong spin???orbit coupling of Bi and the unusually strong interaction of the Bi atoms with the surface atoms of the substrate underneath. It would be a significant step forward to be able to form 2D materials with properties such as bismuthene on semiconductors such as GaAs, which has a band gap size relevant for electronics and a direct band gap for optical applications. Here, we present the successful formation of a 2D Bi honeycomb structure on GaAs, which fulfills these conditions. Bi atoms have been incorporated into a clean GaAs(111) surface, with As termination, based on Bi deposition under optimized growth conditions. Low-temperature scanning tunneling microscopy and spectroscopy (LT-STM/S) demonstrates a well-ordered large-scale honeycomb structure, consisting of Bi atoms in a ???3 ?? ???3 30?? reconstruction on GaAs(111). X-ray photoelectron spectroscopy shows that the Bi atoms of the honeycomb structure only bond to the underlying As atoms. This is supported by calculations based on density functional theory that confirm the honeycomb structure with a large Bi???As binding energy and predict Bi-induced electronic bands within the GaAs band gap that open up a gap of nontrivial topological nature. STS results support the existence of Bi-induced states within the GaAs band gap. The GaAs:Bi honeycomb layer found here has a similar structure as previously published bismuthene on SiC or on Ag, though with a significantly larger lattice constant and only weak Bi???Bi bonding. It can therefore be considered as an extreme case of bismuthene, which is fundamentally interesting. Furthermore, it has the same exciting electronic properties, opening a large nontrivial gap, which is the requirement for room-temperature spintronic applications, and it is directly integrated in GaAs, a direct band gap semiconductor with a large range of (opto)electronic devices.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2023
Keywords
bismuth, 2D layer, honeycomb structure, bismuthene, GaAs, STM, DFT
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-501314 (URN)10.1021/acsnano.2c12863 (DOI)000961585700001 ()36821844 (PubMedID)
Funder
Knut and Alice Wallenberg Foundation, 2017.0061Swedish Research Council, 2014-4580Swedish Research Council, 2017- 4108EU, Horizon 2020EU, European Research CouncilStandUpeSSENCE - An eScience Collaboration
Available from: 2023-05-05 Created: 2023-05-05 Last updated: 2023-10-10Bibliographically approved
Jana, S., Knut, R., Delczeg-Czirjak, E. K., Malik, R. S., Stefanuik, R., Terschlüsen, J. A., . . . Karis, O. (2023). Atom-specific magnon-driven ultrafast spin dynamics in Fe1-xNix alloys. Physical Review B, 107(18), Article ID L180301.
Open this publication in new window or tab >>Atom-specific magnon-driven ultrafast spin dynamics in Fe1-xNix alloys
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2023 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 107, no 18, article id L180301Article in journal (Refereed) Published
Abstract [en]

By employing element-specific spectroscopy in the ultrafast time scale in Fe1-xNix alloys, we find a composition-dependent effect in the demagnetization that we relate to electron-magnon scattering and changes in the spin-wave stiffness. In all six measured alloys of different composition, the demagnetization of Ni compared to Fe exhibits a delay, an effect which we find is inherent in alloys but not in elemental Fe and Ni. Using a model based on electron-magnon scattering, we extract a spin-wave stiffness from all alloys that show excellent agreement with values obtained from other techniques.

Place, publisher, year, edition, pages
American Physical Society (APS), 2023
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-503182 (URN)10.1103/PhysRevB.107.L180301 (DOI)000987750800002 ()
Funder
Knut and Alice Wallenberg FoundationSwedish Foundation for Strategic ResearchSwedish Research Council, 2016-04524Swedish Research Council, 2013-08316Swedish Research Council, 2021-5395Knut and Alice Wallenberg FoundationEU, European Research Council, 101002772 -SPINNER
Available from: 2023-06-26 Created: 2023-06-26 Last updated: 2023-06-26
Huang, S., Dastanpour, E., Schönecker, S., Ström, V., Chai, G., Kiss, L. F., . . . Vitos, L. (2023). Combinatorial design of partial ordered Al-Cr-Mn-Co medium-entropy alloys for room temperature magnetic refrigeration applications. Applied Physics Letters, 123(4), Article ID 044103.
Open this publication in new window or tab >>Combinatorial design of partial ordered Al-Cr-Mn-Co medium-entropy alloys for room temperature magnetic refrigeration applications
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2023 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 123, no 4, article id 044103Article in journal (Refereed) Published
Abstract [en]

Multi-component alloys have received increasing interest for functional applications in recent years. Here, we explore the magnetocaloric response for Al-Cr-Mn-Co medium-entropy alloys by integrated theoretical and experimental methods. Under the guidance of thermodynamic and ab initio calculations, a dual-phase system with large magnetic moment, i.e., Al50Cr19Mn19Co12, is synthesized, and the structural and magnetocaloric properties are confirmed via characterization. The obtained results indicate that the selected alloy exhibits a co-continuous mixture of a disordered body-centered cubic and an ordered B2 phase. The ab initio and Monte Carlo calculations indicate that the presence of the ordered B2 phase is responsible for the substantial magnetocaloric effect. The magnetization measurements demonstrated that this alloy undergoes a second-order magnetic transition with the Curie temperature of similar to 300 K. The magnetocaloric properties are examined using magnetic entropy change, refrigeration capacity, and adiabatic temperature change. The property-directed strategy explored here is intended to contribute to the study of potential multi-component alloys in magnetocaloric applications.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2023
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-510097 (URN)10.1063/5.0160477 (DOI)001036269500006 ()
Funder
Swedish Foundation for Strategic ResearchSwedish Research Council, 2018-05973Vinnova, 2019-05111Swedish Energy AgencyCarl Tryggers foundation , 19:325Carl Tryggers foundation , 20:474
Available from: 2023-08-25 Created: 2023-08-25 Last updated: 2023-08-25Bibliographically approved
Rousse, F., Eriksson, O. & Ogren, M. (2023). Correlated quantum dynamics of graphene clusters. Physical Review B, 107(13), Article ID 134306.
Open this publication in new window or tab >>Correlated quantum dynamics of graphene clusters
2023 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 107, no 13, article id 134306Article in journal (Refereed) Published
Abstract [en]

Phase-space representations are a family of methods for dynamics of both bosonic , fermionic systems, that work by mapping the system's density matrix to a quasiprobability density and the Liouville-von Neumann equation of the Hamiltonian to a corresponding density differential equation for the probability. We investigate here the accuracy and the computational efficiency of one approximate phase-space representation, called the fermionic truncated Wigner approximation (fTWA), applied to the Fermi-Hubbard model. On a many-body 2D system, with hopping strength and Coulomb U tuned to represent the electronic structure of graphene, the method is found to be able to capture the time evolution of first-order (site occupation) and second-order (correlation functions) moments significantly better than the mean-field, Hartree-Fock method. The fTWA was also compared to results from the exact diagonalization method for smaller systems , in general the agreement was found to be good. The fully parallel computational requirement of fTWA scales in the same order as the Hartree-Fock method, and the largest system considered here contained 198 lattice sites.

Place, publisher, year, edition, pages
American Physiological SocietyAMER PHYSICAL SOC, 2023
National Category
Condensed Matter Physics Computational Mathematics
Identifiers
urn:nbn:se:uu:diva-502638 (URN)10.1103/PhysRevB.107.134306 (DOI)000975822800004 ()
Funder
Swedish Research CouncilKnut and Alice Wallenberg FoundationEU, European Research Council, 854843Swedish Energy AgencyCarl Tryggers foundation
Available from: 2023-06-01 Created: 2023-06-01 Last updated: 2024-01-15Bibliographically approved
Vishina, A., Eriksson, O. & Herper, H. C. (2023). Fe2C- and Mn-2(W/Mo)B-4-based rare-earth-free permanent magnets as a result of the high-throughput and data-mining search. Materials Research Letters, 11(1), 76-83
Open this publication in new window or tab >>Fe2C- and Mn-2(W/Mo)B-4-based rare-earth-free permanent magnets as a result of the high-throughput and data-mining search
2023 (English)In: Materials Research Letters, E-ISSN 2166-3831, Vol. 11, no 1, p. 76-83Article in journal (Refereed) Published
Abstract [en]

A high-throughput and data-mining search for rare-earth-free permanent magnets is reported for materials containing a 3d and p-element of the Periodic Table. Three of the most promising compounds, Fe 2 C, Mn2MoB4 , and Mn2WB4, were investigated in detail by ab initio electronic structure theory coupled to atomistic spin-dynamics. For these systems doping protocols were also investigated and, in particular, (Fe0.75X0.25)(2) C (X = Mn, Cr, V, and Ti), Mn2XB4 (X = Mo and W) along with Mn 2 (X0.5Y0.5)B-4 (X,Y = Mo, W, Ta, Cr) are suggested here as promising candidates for applications as permanent magnets.

Place, publisher, year, edition, pages
Taylor & Francis, 2023
Keywords
Permanent magnet, rare-earth-free, high-throughput, data-mining, DFT
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-486394 (URN)10.1080/21663831.2022.2117576 (DOI)000857146100001 ()
Funder
Swedish Research Council, 2018-05973Swedish National Infrastructure for Computing (SNIC), SNIC 2022/5-338Swedish National Infrastructure for Computing (SNIC), SNIC 2021/136Swedish National Infrastructure for Computing (SNIC), SNIC2021/5-340Knut and Alice Wallenberg FoundationeSSENCE - An eScience CollaborationStandUpEU, European Research Council
Available from: 2022-10-10 Created: 2022-10-10 Last updated: 2024-02-23Bibliographically approved
Projects
Application of atomistic materials theory [2008-05585_VR]; Uppsala UniversityMagnetocaloric materials and refrigeration for efficient use of electric energy in refrigerators and air conditioning systems - Magnetocalorics [2009-03351_VR]; Uppsala UniversityAtomära Spinndynamiksimuleringar med Applikationer inom Informationsteknologi [2009-03047_VR]; Uppsala UniversityDynamics of correlated electron systems [2009-06545_VR]; Uppsala UniversityDynamics of correlated electron systems [2009-08242_VR]; Uppsala UniversityElectronic Structure Theory with Applications to Modern Materials [2011-03226_VR]; Uppsala UniversityTheory of Magnonics [2012-02459_VR]; Uppsala UniversityNya magnetiska material för tillämpningar inom magnetisk kylning och permanentmagnetism [2012-04706_VR]; Uppsala UniversityDynamics of Materials [2013-08316_VR]; Uppsala UniversityGransport [2017-06815_VR]; Uppsala UniversityAtt hitta nya permanentmagneter med teori [P45404-1_Energi]; Uppsala UniversityFirst-principles Study of Functional Materials for Energy Storage: Electrochemical Interfaces and Advanced Spectroscopy [2020-00126_VR]; Uppsala University
Organisations
Identifiers
ORCID iD: ORCID iD iconorcid.org/0000-0001-5111-1374

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