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Rosén, Johanna
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Publications (10 of 92) Show all publications
Dahlqvist, M., Thore, A. & Rosén, J. (2018). Electronic structure, bonding characteristics, and mechanical properties in (W2/3Sc1/3)(2)AIC and (W2/3Y1/3)(2)AIC i-MAX phases from first-principles calculations. Journal of Physics: Condensed Matter, 30(30), Article ID 305502.
Open this publication in new window or tab >>Electronic structure, bonding characteristics, and mechanical properties in (W2/3Sc1/3)(2)AIC and (W2/3Y1/3)(2)AIC i-MAX phases from first-principles calculations
2018 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 30, no 30, article id 305502Article in journal (Refereed) Published
Abstract [en]

With the recent discovery of in-plane chemically ordered MAX phases (i-MAX) of the general formula ((M2/3M1/32)-M-1)(2)AC comes addition of non-traditional MAX phase elements. In the present study, we use density functional theory calculations to investigate the electronic structure, bonding nature, and mechanical properties of the novel (W2/3Sc1/3)(2)AlC and (W2/3Y1/3)(2)AlC i-MAX phases. From analysis of the electronic structure and projected crystal orbital Hamilton populations, we show that the metallic i-MAX phases have significant hybridization between W and C, as well as Sc(Y) and C states, indicative of strong covalent bonding. Substitution of Sc for Y (M-2) leads to reduced bonding strength for W-C and Al-Al interactions while M-2-C and M-2-Al interactions are strengthened. We also compare the Voigt-Reuss-Hill bulk, shear, and Youngs moduli along the series of M-1 = Cr, Mo, and W, and relate these trends to the bonding interactions. Furthermore, we find overall larger moduli for Sc-based i-MAX phases.

Place, publisher, year, edition, pages
Institute of Physics and Engineering in Medicine, 2018
Keywords
atomic laminate; MAX phase; chemical order; electronic structure; first-principles calculations; bond analysis
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:liu:diva-149843 (URN)10.1088/1361-648X/aacc19 (DOI)000437420900001 ()29893717 (PubMedID)
Note

Funding Agencies|Knut and Alice Wallenberg (KAW) Foundation [KAW 2015.0043]; Swedish Foundation for Strategic Research (SSF) [EM16-0004]

Available from: 2018-08-02 Created: 2018-08-02 Last updated: 2018-08-20
Dahlqvist, M., Thore, A. & Rosén, J. (2018). Electronic structure, bonding characteristics, and mechanical properties in (W2/3Sc1/3)(2)AIC and (W2/3Y1/3)(2)AIC i-MAX phases from first-principles calculations. Journal of Physics: Condensed Matter, 30(30), Article ID 305502.
Open this publication in new window or tab >>Electronic structure, bonding characteristics, and mechanical properties in (W2/3Sc1/3)(2)AIC and (W2/3Y1/3)(2)AIC i-MAX phases from first-principles calculations
2018 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 30, no 30, article id 305502Article in journal (Refereed) Published
Abstract [en]

With the recent discovery of in-plane chemically ordered MAX phases (i-MAX) of the general formula ((M2/3M1/32)-M-1)(2)AC comes addition of non-traditional MAX phase elements. In the present study, we use density functional theory calculations to investigate the electronic structure, bonding nature, and mechanical properties of the novel (W2/3Sc1/3)(2)AlC and (W2/3Y1/3)(2)AlC i-MAX phases. From analysis of the electronic structure and projected crystal orbital Hamilton populations, we show that the metallic i-MAX phases have significant hybridization between W and C, as well as Sc(Y) and C states, indicative of strong covalent bonding. Substitution of Sc for Y (M-2) leads to reduced bonding strength for W-C and Al-Al interactions while M-2-C and M-2-Al interactions are strengthened. We also compare the Voigt-Reuss-Hill bulk, shear, and Youngs moduli along the series of M-1 = Cr, Mo, and W, and relate these trends to the bonding interactions. Furthermore, we find overall larger moduli for Sc-based i-MAX phases.

Place, publisher, year, edition, pages
Institute of Physics and Engineering in Medicine, 2018
Keywords
atomic laminate; MAX phase; chemical order; electronic structure; first-principles calculations; bond analysis
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:liu:diva-149843 (URN)10.1088/1361-648X/aacc19 (DOI)000437420900001 ()29893717 (PubMedID)
Note

Funding Agencies|Knut and Alice Wallenberg (KAW) Foundation [KAW 2015.0043]; Swedish Foundation for Strategic Research (SSF) [EM16-0004]

Available from: 2018-08-02 Created: 2018-12-20 Last updated: 2018-08-20
Leiqiang, Q., Tao, Q., El Ghazaly, A., Fernandez-Rodriguez, J., Persson, P., Rosén, J. & Zhang, F. (2018). High-Performance Ultrathin Flexible Solid-State Supercapacitors Based on Solution Processable Mo1.33C MXene and PEDOT:PSS. Advanced Functional Materials, 28(2), Article ID 1703808.
Open this publication in new window or tab >>High-Performance Ultrathin Flexible Solid-State Supercapacitors Based on Solution Processable Mo1.33C MXene and PEDOT:PSS
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2018 (English)In: Advanced Functional Materials, ISSN 1616-301X, E-ISSN 1616-3028, Vol. 28, no 2, article id 1703808Article in journal (Refereed) Published
Abstract [en]

MXenes, a young family of 2D transition metal carbides/nitrides, show great potential in electrochemical energy storage applications. Herein, a high performance ultrathin flexible solid-state supercapacitor is demonstrated based on a Mo1.33C MXene with vacancy ordering in an aligned layer structure MXene/poly(3,4-ethylenedioxythiophene):poly(styrenesulfonic acid) (PEDOT:PSS) composite film posttreated with concentrated H2SO4. The flexible solid-state supercapacitor delivers a maximum capacitance of 568 F cm-3, an ultrahigh energy density of 33.2 mWh cm-3 and a power density of 19 470 mW cm-3. The Mo1.33C MXene/PEDOT:PSS composite film shows a reduction in resistance upon H2SO4 treatment, a higher capacitance (1310 F cm-3) and improved rate capabilities than both pristine Mo1.33C MXene and the nontreated Mo1.33C/PEDOT:PSS composite films. The enhanced capacitance and stability are attributed to the synergistic effect of increased interlayer spacing between Mo1.33C MXene layers due to insertion of conductive PEDOT, and surface redox processes of the PEDOT and the MXene.

Place, publisher, year, edition, pages
Wiley-VCH Verlagsgesellschaft, 2018
Keywords
composite films; Mo1.33C; MXene; PEDOT:PSS; solid-state supercapacitors
National Category
Materials Chemistry
Identifiers
urn:nbn:se:liu:diva-144437 (URN)10.1002/adfm.201703808 (DOI)000419454000003 ()
Note

Funding Agencies|Swedish Energy Agency [EM 42033-1]; SSF Synergy Grant FUNCASE; SSF Research Infrastructure Fellow program [RIF 14-0074, RIF14-0079]; Knut and Alice Wallenberg (KAW) Foundation [KAW 2015.0043]; Swedish Research Council (VR) [642-2013-8020]

Available from: 2018-01-23 Created: 2018-01-23 Last updated: 2018-02-20
Palisaitis, J., Persson, I., Halim, J., Rosén, J. & Persson, P. O. Å. (2018). On the Structural Stability of MXene and the Role of Transition Metal Adatoms. Nanoscale, 10(23), 10850-10855
Open this publication in new window or tab >>On the Structural Stability of MXene and the Role of Transition Metal Adatoms
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2018 (English)In: Nanoscale, ISSN 2040-3364, E-ISSN 2040-3372, Vol. 10, no 23, p. 10850-10855Article in journal (Refereed) Published
Abstract [en]

In the present communication, the atomic structure and coordination of surface adsorbed species on Nb2C MXene is investigated over time. In particular, the influence of the Nb adatoms on the structural stability and oxidation behavior of the MXene is addressed. This investigation is based on plan-view geometry observations of single Nb2C MXene sheets by a combination of atomic-resolution scanning transmission electron microscopy (STEM), electron energy loss spectroscopy (EELS) and STEM image simulations.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2018
Keywords
2D material; MXene; Scanning Transmission Electron Microscopy; Structural Stability; Adatoms
National Category
Chemical Sciences
Identifiers
urn:nbn:se:liu:diva-148143 (URN)10.1039/C8NR01986J (DOI)000435358600004 ()29870038 (PubMedID)
Note

Funding agencies:The authors acknowledge the Swedish Research Council for funding under grants no. 2016- 04412 and 642-2013-8020, the Knut and Alice Wallenberg’s Foundation for support of the electron microscopy laboratory in Linköping, a Fellowship grant and a project grant (KAW 2015.0043). The authors also acknowledge Swedish Foundation for Strategic Research (SSF) through the Research Infrastructure Fellow program no. RIF 14-0074. The authors finally acknowledge support from the Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linköping University (Faculty Grant SFO-Mat-LiU No 2009 00971

Available from: 2018-05-31 Created: 2018-05-31 Last updated: 2019-06-28Bibliographically approved
Halim, J., Palisaitis, J., Lu, J., Thörnberg, J., E. J., M., M., P., . . . Rosén, J. (2018). Synthesis of Two-Dimensional Nb1.33C (MXene) with Randomly Distributed Vacancies by Etching of the Quaternary Solid Solution (Nb2/3Sc1/3)2AlC MAX Phase. ACS Applied Nano Materials, 1(6), 2455-2460
Open this publication in new window or tab >>Synthesis of Two-Dimensional Nb1.33C (MXene) with Randomly Distributed Vacancies by Etching of the Quaternary Solid Solution (Nb2/3Sc1/3)2AlC MAX Phase
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2018 (English)In: ACS Applied Nano Materials, ISSN 2574-0970, Vol. 1, no 6, p. 2455-2460Article in journal (Refereed) Published
Abstract [en]

Introducing point defects in two-dimensional (2D) materials can alter or enhance their properties. Here, we demonstrate how etching a laminated (Nb2/3Sc1/3)2AlC MAX phase (solid solution) of both the Sc and Al atoms results in a 2D Nb1.33C material (MXene) with a large number of vacancies and vacancy clusters. This method is applicable to any quaternary, or higher, MAX phase, wherein one of the transition metals is more reactive than the other and could be of vital importance in applications such as catalysis and energy storage. We also report, for the first time, on the existence of solid solution (Nb2/3Sc1/3)3AlC2 and (Nb2/3Sc1/3)4AlC3 phases.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2018
Keywords
2D material; electronic properties; MXene; synthesis; transition-metal carbide
National Category
Materials Chemistry
Identifiers
urn:nbn:se:liu:diva-151667 (URN)10.1021/acsanm.8b00332 (DOI)
Available from: 2018-09-28 Created: 2018-09-28 Last updated: 2019-06-28Bibliographically approved
Greczynski, G., Zhirkov, I., Petrov, I., Greene, J. E. & Rosén, J. (2017). Gas rarefaction effects during high power pulsed magnetron sputtering of groups IVb and VIb transition metals in Ar. Journal of Vacuum Science & Technology. A. Vacuum, Surfaces, and Films, 35(6), Article ID 060601.
Open this publication in new window or tab >>Gas rarefaction effects during high power pulsed magnetron sputtering of groups IVb and VIb transition metals in Ar
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2017 (English)In: Journal of Vacuum Science & Technology. A. Vacuum, Surfaces, and Films, ISSN 0734-2101, E-ISSN 1520-8559, Vol. 35, no 6, article id 060601Article in journal (Refereed) Published
Abstract [en]

The authors use energy- and time-dependent mass spectrometry to analyze the evolution of metal- and gas-ion fluxes incident at the substrate during high-power pulsed magnetron sputtering (HiPIMS) of groups IVb and VIb transition-metal (TM) targets in Ar. For all TMs, the time-and energy-integrated metal/gas-ion ratio at the substrate plane NMe+/NAr+ increases with increasing peak target current density J(T,peak) due to rarefaction. In addition, NMe+/NAr+ exhibits a strong dependence on metal/gas-atom mass ratio m(Me)/m(g) and varies from similar to 1 for Ti (m(Ti)/m(Ar) = 1.20) to similar to 100 for W (m(W)/m(Ar) = 4.60), with J(T,peak) maintained constant at 1 A/cm(2). Time-resolved ion-energy distribution functions confirm that the degree of rarefaction scales with m(Me)/m(g): for heavier TMs, the original sputtered-atom Sigmund-Thompson energy distributions are preserved long after the HiPIMS pulse, which is in distinct contrast to lighter metals for which the energy distributions collapse into a narrow thermalized peak. Hence, precise timing of synchronous substrate-bias pulses, applied in order to reduce film stress while increasing densification, is critical for metal/gas combinations with m(Me)/m(g) near unity, while with m(Me)/m(g) amp;gt;amp;gt; 1, the width of the synchronous bias pulse is essentially controlled by the metal-ion time of flight. The good agreement between results obtained in an industrial system employing 440 cm(2) cathodes and a laboratory-scale system with a 20 cm(2) target is indicative of the fundamental nature of the phenomena. 

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2017
Keywords
Time of flight mass spectrometry, Metalloids, Wave mechanics, Physical vapor deposition, Semiconductor device fabrication
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:liu:diva-143365 (URN)10.1116/1.4989674 (DOI)000415685300001 ()2-s2.0-85024128172 (Scopus ID)
Note

Funding Agencies|Swedish Research Council VR [2014-5790]; Aforsk Foundation [16-359]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009 00971]; Knut and Alice Wallenberg Foundation [KAW 2015.0043]

Available from: 2017-12-05 Created: 2017-12-05 Last updated: 2018-01-10Bibliographically approved
Zhirkov, I., Petruhins, A., Polcik, P., Kolozsvari, S. & Rosén, J. (2016). Generation of super-size macroparticles in a direct current vacuum arc discharge from a Mo-Cu cathode. Applied Physics Letters, 108(5), 054103
Open this publication in new window or tab >>Generation of super-size macroparticles in a direct current vacuum arc discharge from a Mo-Cu cathode
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2016 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 108, no 5, p. 054103-Article in journal (Refereed) Published
Abstract [en]

An inherent property of cathodic arc is the generation of macroparticles, of a typical size ranging from submicrometer up to a few tens of mu m. In this work, we have studied macroparticle generation from a Mo0.78Cu0.22 cathode used in a dc vacuum arc discharge, and we present evidence for super-size macroparticles of up to 0.7mm in diameter. All analyzed particles are found to be rich in Mo (>= 98 at. %). The particle generation is studied by visual observation of the cathode surface during arcing, by analysis of composition and geometrical features of the used cathode surface, and by examination of the generated macroparticles with respect to shape and composition. A mechanism for super-size macroparticle generation is suggested based on observed segregated layers of Mo and Cu identified in the topmost part of the cathode surface, likely due to the discrepancy in melting and evaporation temperatures of Mo and Cu. The results are of importance for increasing the fundamental understanding of macroparticle generation, which in turn may lead to increased process control and potentially provide paths for tuning, or even mitigating, macroparticle generation. (C) 2016 AIP Publishing LLC.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2016
National Category
Physical Sciences
Identifiers
urn:nbn:se:liu:diva-127583 (URN)10.1063/1.4941412 (DOI)000373055700077 ()
Note

Funding Agencies|European Research Council under the European Community Seventh Framework Program/ERC Grant [258509]; Swedish Research Council (VR) [642-2013-8020, 621-2012-4425]; KAW Fellowship program; SSF synergy Grant FUNCASE

Available from: 2016-05-03 Created: 2016-05-03 Last updated: 2017-11-30
Ingason, A. S., Pålsson, G. K., Dahlqvist, M. & Rosén, J. (2016). Long-range antiferromagnetic order in epitaxial Mn2GaC thin films from neutron reflectometry. PHYSICAL REVIEW B, 94(2), 024416
Open this publication in new window or tab >>Long-range antiferromagnetic order in epitaxial Mn2GaC thin films from neutron reflectometry
2016 (English)In: PHYSICAL REVIEW B, ISSN 2469-9950, Vol. 94, no 2, p. 024416-Article in journal (Refereed) Published
Abstract [en]

The nature of the magnetic structure in magnetic so-called MAX phases is a topic of some controversy. Here we present unpolarized neutron-diffraction data between 3.4 and 290.0 K and momentum transfer between Q = 0.0 and 1.1 angstrom(-1), as well as complementary x-ray-diffraction data on epitaxial thin films of the MAX phase material Mn2GaC. This inherently layered material exhibits neutron-diffraction peaks consistent with long-ranged antiferromagnetic order with a periodicity of two structural unit cells. The magnetic structure is present throughout the measured temperature range. The results are in agreement with first-principles calculations of antiferromagnetic structures for this material where the Mn-C-Mn atomic trilayers are found to be ferromagnetically coupled internally but spin flipped or rotated across the Ga layers. The present findings have significant bearing on the discussion regarding the nature of the magnetic structure in magnetic MAX phases.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC, 2016
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:liu:diva-130382 (URN)10.1103/PhysRevB.94.024416 (DOI)000379501200005 ()
Note

Funding Agencies|European Research Council (ERC) under the European Communitys Seventh Framework Programme FP7 (ERC Grant) [258509]; Swedish Research Council [621-2012-4425]; Knut and Alice Wallenberg Foundation program

Available from: 2016-08-15 Created: 2016-08-05 Last updated: 2017-11-03
Thore, A., Dahlqvist, M., Alling, B. & Rosén, J. (2016). Magnetic exchange interactions and critical temperature of the nanolaminate Mn2GaC from first-principles supercell methods. Physical Review B, 93(5)
Open this publication in new window or tab >>Magnetic exchange interactions and critical temperature of the nanolaminate Mn2GaC from first-principles supercell methods
2016 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 93, no 5Article in journal (Refereed) Published
Abstract [en]

In this work, we employ and critically evaluate a first-principles approach based on supercell calculations for predicting the magnetic critical order-disorder temperature 𝑇𝑐 . As a model material we use the recently discovered nanolaminate Mn2GaC.

First, we derive the exchange interaction parameters 𝐽𝑖𝑗 between pairs of Mn atoms on sites 𝑖 and 𝑗 of the bilinear Heisenberg Hamiltonian using the novel magnetic direct cluster averaging method (MDCA), and then compare the 𝐽’s from the MDCA calculations to the same parameters calculated using the Connolly-Williams method. We show that the two methods yield closely matching results, but observe that the MDCA method is computationally less effective when applied to highly ordered phases such as Mn2GaC.

Secondly, Monte Carlo simulations are used to derive the magnetic energy, specific heat, and 𝑇𝑐 . For Mn2GaC, we find 𝑇𝑐 = 660 K. The uncertainty in the calculated 𝑇𝑐 caused by possible uncertainties in the 𝐽’s is discussed and exemplified in our case by an analysis of the impact of the statistical uncertainties of the MDCA-derived 𝐽’s, resulting in a 𝑇𝑐 distribution with a standard deviation of 133 K.

National Category
Physical Sciences
Identifiers
urn:nbn:se:liu:diva-124563 (URN)10.1103/PhysRevB.93.054432 (DOI)000371391800004 ()
Note

Funding agencies: European Research Council under the European Community Seventh Framework Program (FP7)/ERC Grant [258509]; Swedish Research Council (VR) [621-2011-4417, 330-2014-6336]; Knut and Alice Wallenberg (KAW) Fellowship program; SSF synergy grant FUNCASE

Available from: 2016-02-03 Created: 2016-02-03 Last updated: 2017-11-30Bibliographically approved
Dahlqvist, M., Ingason, A. S., Alling, B., Magnus, F., Thore, A., Petruhins, A., . . . Rosén, J. (2016). Magnetically driven anisotropic structural changes in the atomic laminate Mn2GaC. Physical Review B, 93(1), 014410
Open this publication in new window or tab >>Magnetically driven anisotropic structural changes in the atomic laminate Mn2GaC
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2016 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 93, no 1, p. 014410-Article in journal (Refereed) Published
Abstract [en]

Inherently layered magnetic materials, such as magnetic M(n+1)AX(n) (MAX) phases, offer an intriguing perspective for use in spintronics applications and as ideal model systems for fundamental studies of complex magnetic phenomena. The MAX phase composition M(n+1)AX(n) consists of M(n+1)AX(n) blocks separated by atomically thin A-layers where M is a transition metal, A an A-group element, X refers to carbon and/or nitrogen, and n is typically 1, 2, or 3. Here, we show that the recently discovered magnetic Mn2GaC MAX phase displays structural changes linked to the magnetic anisotropy, and a rich magnetic phase diagram which can be manipulated through temperature and magnetic field. Using first-principles calculations and Monte Carlo simulations, an essentially one-dimensional (1D) interlayer plethora of two-dimensioanl (2D) Mn-C-Mn trilayers with robust intralayer ferromagnetic spin coupling was revealed. The complex transitions between them were observed to induce magnetically driven anisotropic structural changes. The magnetic behavior as well as structural changes dependent on the temperature and applied magnetic field are explained by the large number of low energy, i.e., close to degenerate, collinear and noncollinear spin configurations that become accessible to the system with a change in volume. These results indicate that the magnetic state can be directly controlled by an applied pressure or through the introduction of stress and show promise for the use of Mn2GaC MAX phases in future magnetoelectric and magnetocaloric applications.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC, 2016
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:liu:diva-124463 (URN)10.1103/PhysRevB.93.014410 (DOI)000367779000005 ()
Note

Funding Agencies|European Research Council under the European Communities Seventh Framework Programme (FP7)/ERC Grant [258509]; Swedish Research Council (VR) [642-2013-8020, 621-2011-4417]; KAW Fellowship program; SSF synergy grant FUNCASE; VR Grant [621-2011-4426]; Russian Federation Ministry for Science and Education [14.Y26.31.0005]; Tomsk State University Academic D. I. Mendeleev Fund Program

Available from: 2016-02-02 Created: 2016-02-01 Last updated: 2017-11-30
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