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Electronic structure and magnetic properties of L1(0) binary alloys
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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2014 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 90, no 1, 014402- p.Article in journal (Refereed) Published
Abstract [en]

We present a systematic study of the magnetic properties of L1(0) binary alloys FeNi, CoNi, MnAl, and MnGa via two different density functional theory approaches. Our calculations show large magnetocrystalline anisotropies in the order 1 MJ/m(3) or higher for CoNi, MnAl, and MnGa, while FeNi shows a somewhat lower value in the range 0.48-0.77 MJ/m(3). Saturation magnetization values of 1.3 MA/m, 1.0 MA/m, 0.8 MA/m, and 0.9 MA/m are obtained for FeNi, CoNi, MnAl, and MnGa, respectively. Curie temperatures are evaluated via Monte Carlo simulations and show T-C = 916 K and T-C = 1130 K for FeNi and CoNi, respectively. For Mn-based compounds Mn-rich off-stoichiometric compositions are found to be important for the stability of a ferro- or ferrimagnetic ground state with T-C greater than 600 K. The effect of substitutional disorder is studied and found to decrease both magnetocrystalline anisotropies and Curie temperatures in FeNi and CoNi.

Place, publisher, year, edition, pages
2014. Vol. 90, no 1, 014402- p.
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-229718DOI: 10.1103/PhysRevB.90.014402ISI: 000338649700003OAI: oai:DiVA.org:uu-229718DiVA: diva2:738498
Available from: 2014-08-18 Created: 2014-08-12 Last updated: 2017-12-05
In thesis
1. Theoretical Magnet Design: From the electronic structure of solid matter to new permanent magnets
Open this publication in new window or tab >>Theoretical Magnet Design: From the electronic structure of solid matter to new permanent magnets
2014 (English)Licentiate thesis, comprehensive summary (Other academic)
Abstract [en]

A good permanent magnet should possess a large saturation magnetisation (Ms), large mag- netocrystalline anisotropy energy (MAE) and a high Curie temperature (TC). A difficult but important challenge to overcome for a sustainable permanent magnet industry is to find novel magnetic materials, exhibiting a large MAE, without the use of scarcely available elements such as rare-earth metals. The purpose of this thesis is to apply computational methods, including density functional theory and Monte Carlo simulations, to assess the three above mentioned permanent magnet properties and in particular to discover new replacement materials with large MAE without the use of critical materials such as rare-earths.

One of the key results is the theoretical prediction of a tetragonal phase of Fe1−xCox-C with large Ms and significantly increased MAE which is later also experimentally confirmed. Furthermore, other potential materials are surveyed and in particular the properties of a number of binary alloys in the L10 structure, FeNi, CoNi, MnAl and MnGa, are thoroughly investigated and shown to posses the desired properties under certain conditions.

Place, publisher, year, edition, pages
Uppsala universitet, 2014. 50 p.
National Category
Condensed Matter Physics
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-231810 (URN)
Presentation
2014-09-26, Ångströmlaboratoriet, Uppsala, 13:30 (English)
Opponent
Supervisors
Available from: 2014-09-23 Created: 2014-09-10 Last updated: 2014-09-23Bibliographically approved
2. Magnetization dynamics on the nanoscale: From first principles to atomistic spin dynamics
Open this publication in new window or tab >>Magnetization dynamics on the nanoscale: From first principles to atomistic spin dynamics
2016 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

In this thesis first-principles methods, based on density functional theory, have been used to characterize a wide range of magnetic materials. Special emphasis has been put on pairwise magnetic interactions, such as Heisenberg exchange and Dzyaloshinskii-Moriya interactions, and also on in the Gilbert damping parameter. These parameters play a crucial role in determining the magnetization dynamics of the considered materials.

Magnetic interaction parameters, has been calculated for several materials based on Co/Ni/Co heterostructures deposited on non-magnetic heavy metals where. The aim was to clarify how the composition of the underlayers affect the magnetic properties, in particular the Dzyaloshinskii-Moriya interactions. The DMI was found to be strongly dependent on the material of the underlayer, which is consistent with previous theoretical works. Such behaviour can be traced back to the change of the spin-orbit coupling with the material of the underlayer, as well as with the hybridization of the d- states of the magnetic system with the d- state of the non-magnetic substrate.

First-principles calculations of the Gilbert damping parameter has been performed for several magnetic materials. Among them the full Heusler families, Co2FeZ, Co2MnZ with Z=(Al, Si, Ga, Ge). It was found that the first-principles methods, reproduce quite well the experimental trends, even though the obtained values are consistently smaller than the experimental measurements. A clear correlation between the Gilbert damping and the density of states at the Fermi energy was found, which is in agreement with previous works. In general as the density of states at the Fermi energy decreases, the damping decreases also.

The parameters from first principles methods, have been used in conjunction with atomistic spin dynamics simulations, in order to study ultra-narrow domain walls. The domain wall motion of a monolayer of Fe on W(110) has been studied for a situation when the domain wall is driven via thermally generated spin waves from a thermal gradient. It was found that the ultra-narrow domain walls have an unexpected behaviour compared to wide domain walls in the continuum limit. This behaviour have been explained by the fact that for ultra-narrow domain walls the reflection of spin waves is not negligible.

Furthermore, the dynamics of topologically protected structures, such as topological excitations in a kagome lattice and edge dislocations in FeGe has been studied. For the FeGe case, the description of the thermally driven dynamics of the edge dislocations, was found to be a possible explanation for the experimentally observed time dependence of the spiral wavelength. In the kagome lattice, it was also found that due to its topological properties, topological excitations can be created in it.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2016. 115 p.
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 1383
National Category
Condensed Matter Physics
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-287415 (URN)978-91-554-9598-5 (ISBN)
Public defence
2016-06-14, Sieghbahnsalen, Ångströms laboratoriet Lägerhyddsvägen 1, Uppsala, 10:15 (English)
Opponent
Supervisors
Available from: 2016-05-23 Created: 2016-04-25 Last updated: 2016-06-15
3. Theoretical and Computational Studies on the Physics of Applied Magnetism: Magnetocrystalline Anisotropy of Transition Metal Magnets and Magnetic Effects in Elastic Electron Scattering
Open this publication in new window or tab >>Theoretical and Computational Studies on the Physics of Applied Magnetism: Magnetocrystalline Anisotropy of Transition Metal Magnets and Magnetic Effects in Elastic Electron Scattering
2016 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

In this thesis, two selected topics in magnetism are studied using theoretical modelling and computational methods. The first of these is the magnetocrystalline anisotropy energy (MAE) of transition metal based magnets. In particular, ways of finding 3d transition metal based materials with large MAE are considered. This is motivated by the need for new permanent magnet materials, not containing rare-earth elements, but is also of interest for other technological applications, where the MAE is a key quantity. The mechanisms of the MAE in the relevant materials are reviewed and approaches to increasing this quantity are discussed. Computational methods, largely based on density functional theory (DFT), are applied to guide the search for relevant materials. The computational work suggests that the MAE of Fe1-xCox alloys can be significantly enhanced by introducing a tetragonality with interstitial B or C impurities. This is also experimentally corroborated. Alloying is considered as a method of tuning the electronic structure around the Fermi energy and thus also the MAE, for example in the tetragonal compound (Fe1-xCox)2B. Additionally, it is shown that small amounts (2.5-5 at.%) of various 5d dopants on the Fe/Co-site can enhance the MAE of this material with as much as 70%. The magnetic properties of several technologically interesting, chemically ordered, L10 structured binary compounds, tetragonal Fe5Si1-xPxB2 and Hexagonal Laves phase Fe2Ta1-xWx are also investigated. The second topic studied is that of magnetic effects on the elastic scattering of fast electrons, in the context of transmission electron microscopy (TEM). A multislice solution is implemented for a paraxial version of the Pauli equation. Simulations require the magnetic fields in the sample as input. A realistic description of magnetism in a solid, for this purpose, is derived in a scheme starting from a DFT calculation of the spin density or density matrix. Calculations are performed for electron vortex beams passing through magnetic solids and a magnetic signal, defined as a difference in intensity for opposite orbital angular momentum beams, integrated over a disk in the diffraction plane, is observed. For nanometer sized electron vortex beams carrying orbital angular momentum of a few tens of ħ, a relative magnetic signal of order 10-3 is found. This is considered realistic to be observed in experiments. In addition to electron vortex beams, spin polarised and phase aberrated electron beams are considered and also for these a magnetic signal, albeit weaker than that of the vortex beams, can be obtained.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2016. 109 p.
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 1440
Keyword
Magnetism, Magnetic anisotropy, DFT, Permanent magnets, Electron vortex beams, Electron microscopy, Electron scattering, Multislice methods, Magnetism, magnetisk anisotropi, permanentmagneter, täthetsfunktionalteori, elektronmikroskopi, elektronvirvelstrålar, elektronspridningsteori
National Category
Condensed Matter Physics
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-304666 (URN)978-91-554-9753-8 (ISBN)
Public defence
2016-11-25, Häggsalen, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala, 13:15 (English)
Opponent
Supervisors
Note

Felaktigt ISBN i den tryckta versionen: 9789155497149

Available from: 2016-11-02 Created: 2016-10-07 Last updated: 2016-12-19Bibliographically approved

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Edström, AlexanderChico, JonathanJakobsson, AdamBergman, AndersRusz, Jan

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