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Electronic Structure and Statistical Methods Applied to Nanomagnetism, Diluted Magnetic Semiconductors and Spintronics
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
2005 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

This thesis is divided in three parts. In the first part, a study of materials aimed for spintronics applications is presented. More specifically, calculations of the critical temperature in diluted magnetic semiconductors (DMS) and half-metallic ferromagnets are presented using a combination of electronic structure and statistical methods. It is shown that disorder and randomness of the magnetic atoms in DMS materials play a very important role in the determination of the critical temperature.

The second part treats materials in reduced dimensions. Studies of multilayer and trilayer systems are presented. A theoretical model that incorporates interdiffusion in a multilayer is developed that gives better agreement with experimental observations. Using Monte Carlo simulations, the observed magnetic properties in the trilayer system Ni/Cu/Co at finite temperatures are qualitatively reproduced.

In the third part, electronic structure calculations of complex Mn-based compounds displaying noncollinear magnetism are presented. The calculations reproduce with high accuracy the observed magnetic properties in these compounds. Furthermore, a model based on the electronic structure of the necessary conditions for noncollinear magnetism is presented.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis , 2005. , p. x+70
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 32
Keywords [en]
Materials science, spintronics, magnetism, Monte Carlo, critical temperature, exchange interactions, percolation, disorder, noncollinear, electronic structure
Keywords [sv]
Materialvetenskap
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:uu:diva-5732ISBN: 91-554-6202-2 (print)OAI: oai:DiVA.org:uu-5732DiVA, id: diva2:166150
Public defence
2005-04-29, Room 4001, Ångströmlaboratoriet, 10:15
Opponent
Supervisors
Available from: 2005-04-08 Created: 2005-04-08 Last updated: 2013-06-20Bibliographically approved
List of papers
1. Defect-Induced Magnetic Structure in (Ga1-xMnx)As
Open this publication in new window or tab >>Defect-Induced Magnetic Structure in (Ga1-xMnx)As
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2002 In: Physical Review Letters, ISSN 1079-7114, Vol. 88, p. 187202-Article in journal (Refereed) Published
Identifiers
urn:nbn:se:uu:diva-92827 (URN)
Available from: 2005-04-08 Created: 2005-04-08Bibliographically approved
2. Magnetic and electronic structure of (Ga1-xMnx)As
Open this publication in new window or tab >>Magnetic and electronic structure of (Ga1-xMnx)As
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2003 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 67, no 20, p. 205201-Article in journal (Refereed) Published
National Category
Physical Sciences
Identifiers
urn:nbn:se:uu:diva-92828 (URN)10.1103/PhysRevB.67.205201 (DOI)
Available from: 2005-04-08 Created: 2005-04-08 Last updated: 2017-12-14Bibliographically approved
3. Ferromagnetism in diluted magnetic semiconductors: A comparision between ab initio mean-field, RPA, and MC treatments
Open this publication in new window or tab >>Ferromagnetism in diluted magnetic semiconductors: A comparision between ab initio mean-field, RPA, and MC treatments
2003 In: Physical Review B, Vol. 68, p. 081203-Article in journal (Refereed) Published
Identifiers
urn:nbn:se:uu:diva-92829 (URN)
Available from: 2005-04-08 Created: 2005-04-08Bibliographically approved
4. Magnetic percolation in diluted magnetic semiconductors
Open this publication in new window or tab >>Magnetic percolation in diluted magnetic semiconductors
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2004 (English)In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 93, no 13, p. 137202-Article in journal (Refereed) Published
Abstract [en]

We demonstrate that the magnetic properties of diluted magnetic semiconductors are dominated by short ranged interatomic exchange interactions that have a strong directional dependence. By combining first principles calculations of interatomic exchange interactions with a classical Heisenberg model and Monte Carlo simulations, we reproduce the observed critical temperatures of a broad range of diluted magnetic semiconductors. We also show that agreement between theory and experiment is obtained only when the magnetic atoms are randomly positioned. This suggests that the ordering of diluted magnetic semiconductors is heavily influenced by magnetic percolation, and that the measured critical temperatures should be very sensitive to details in the sample preparation, in agreement with observations.

National Category
Physical Sciences
Identifiers
urn:nbn:se:uu:diva-92830 (URN)10.1103/PhysRevLett.93.137202 (DOI)
Available from: 2005-04-08 Created: 2005-04-08 Last updated: 2017-12-14Bibliographically approved
5. Magnetic properties and disorder effects in diluted magnetic semiconductors
Open this publication in new window or tab >>Magnetic properties and disorder effects in diluted magnetic semiconductors
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2005 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 72, no 19, p. 195210-Article in journal (Refereed) Published
Abstract [en]

We present calculations of the exchange interactions and critical temperatures for several diluted magnetic semiconductor systems. It is shown that the exchange interactions are dominated by short-ranged interactions that have a strong directional dependence. Using a combination of first-principles calculations of the exchange interactions together with Monte Carlo simulations of the classical Heisenberg model, in which the positional disorder and spin fluctuations are properly included, the calculated critical temperatures are in good agreement with experimantal observations. It is shown that agreement between theory and experiment, as regards ordering temperatures, is obtained only when the magnetic atoms are randomly positioned in a simulation cell which proves that disorder effects play a very important role. The effect of strong electron-electron interaction has been studied by means of the LSDA+U scheme. We investigate in detail the nature of the anisotropic exchange interactions by means of a Fermi surface analysis.

National Category
Physical Sciences
Identifiers
urn:nbn:se:uu:diva-92831 (URN)10.1103/PhysRevB.72.195210 (DOI)
Available from: 2005-04-08 Created: 2005-04-08 Last updated: 2017-12-14Bibliographically approved
6. Electronic structure and magnetism of diluted magnetic semiconductors
Open this publication in new window or tab >>Electronic structure and magnetism of diluted magnetic semiconductors
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2004 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 16, no 48, p. 5481-Article in journal (Refereed) Published
Abstract [en]

The electronic structure and magnetism of selected diluted magnetic semiconductors (DMS) is reviewed. It is argued that the effect of antisite defects plays an important role in the magnetism of DMS materials and that these defects lower the saturation moment and ordering temperature. We also show that the interatomic exchange of these materials is short ranged. By combining first principles calculations of interatomic exchange interactions with a classical Heisenberg model and Monte Carlo simulations, we show that the observed critical temperatures of a broad range of diluted magnetic semiconductors, involving Mn-doped GaAs and GaN as well as Cr-doped ZnTe, are reproduced with good accuracy. We show that agreement between theory and experiment is obtained only when the magnetic atoms are randomly positioned on the Ga (or Zn) sites. This suggests that the ordering of DMS materials is heavily influenced by magnetic percolation and that the measured critical temperatures should be very sensitive to details in the sample preparation, in agreement with observations.

National Category
Physical Sciences
Identifiers
urn:nbn:se:uu:diva-92832 (URN)10.1088/0953-8984/16/48/002 (DOI)
Available from: 2005-04-08 Created: 2005-04-08 Last updated: 2017-12-14Bibliographically approved
7. Exchange interactions and critical temperatures in diluted magnetic semiconductors
Open this publication in new window or tab >>Exchange interactions and critical temperatures in diluted magnetic semiconductors
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2004 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 16, no 48, p. 5571-Article in journal (Refereed) Published
Abstract [en]

A first-principles approach to magnetic properties of diluted magnetic semiconductors (DMS) is presented that is based on the local spin-density approximation (LSDA) as implemented in the framework of the tight-binding linear muffin-tin orbital method, while the effect of randomness is described by the coherent potential approximation. Application of a real-space Green-function formalism yields the exchange pair interactions between distant magnetic atoms that are needed for quantitative studies of magnetic excitations including the Curie temperatures. We have found that the pair exchange interactions exhibit a strong directional dependence and are exponentially damped with increasing distance between magnetic atoms due to disorder and the half-metallic character of the DMS. As a case study we consider (Ga, Mn) As, (Ga, Mn)N, and (Zn, Cr)Te alloys. The calculations demonstrate that inclusion of disorder and, in particular, realistic distances among magnetic impurities, are needed to obtain critical temperatures which are in good agreement with available experiments.

National Category
Physical Sciences
Identifiers
urn:nbn:se:uu:diva-92833 (URN)10.1088/0953-8984/16/48/013 (DOI)
Available from: 2005-04-08 Created: 2005-04-08 Last updated: 2017-12-14Bibliographically approved
8. Ferromagnetic materials in the zinc-blende structure
Open this publication in new window or tab >>Ferromagnetic materials in the zinc-blende structure
2003 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 68, no 5, p. 054417-Article in journal (Refereed) Published
Abstract [en]

New materials are currently sought for use in spintronics applications. Ferromagnetic materials with half metallic properties are valuable in this respect. Here we present the electronic structure and magnetic properties of binary compounds consisting of 3d transition metals and group V elements, viz., P, Sb, and As in the zinc-blende structure. We demonstrate that compounds of V, Cr, and Mn show half metallic behavior for appropriate lattice constants. By comparing the total energies in the ferromagnetic and antiferromagnetic structures, we have ascertained that the ferromagnetic phase is stable over the antiferromagnetic one. Of the different compounds studied, the Cr based systems exhibit the strongest interatomic exchange interactions, and are hence predicted to have the highest critical temperatures. Also, we predict that VAs under certain growth conditions should be a semiconducting ferromagnet. Moreover, critical temperatures of selected half metallic compounds have been estimated from mean field theory and Monte Carlo simulations using parameters obtained from a ab initio noncollinear, tight binding linearized muffin-tin orbital method. From a simple model, we calculate the reflectance from an ideal MnAs/InAs interface considering the band structures of MnAs and InAs. Finally, we present results on the relative stabilities of MnAs and CrSb compounds in the NiAs and zinc-blende structures, and suggest a parameter space in substrate lattice spacings for when the zinc-blende structure is expected to be stable.

National Category
Physical Sciences
Identifiers
urn:nbn:se:uu:diva-92834 (URN)10.1103/PhysRevB.68.054417 (DOI)
Available from: 2005-04-08 Created: 2005-04-08 Last updated: 2017-12-14Bibliographically approved
9. Exchange interactions and Curie temperatures in NiMnSb and Ni_2MnSb compounds
Open this publication in new window or tab >>Exchange interactions and Curie temperatures in NiMnSb and Ni_2MnSb compounds
(English)Article in journal (Refereed) Submitted
National Category
Physical Sciences
Identifiers
urn:nbn:se:uu:diva-92835 (URN)
Available from: 2005-04-08 Created: 2005-04-08 Last updated: 2017-01-25Bibliographically approved
10. Electronic structure and magnetism of diluted magnetic semiconductors and derivatives
Open this publication in new window or tab >>Electronic structure and magnetism of diluted magnetic semiconductors and derivatives
2004 (English)In: Journal of Magnetism and Magnetic Materials, ISSN 0304-8853, E-ISSN 1873-4766, Vol. 272-276, no Suppl., p. E1581-E1582Article in journal (Refereed) Published
Abstract [en]

We present the electronicstructure and magnetic properties of substitutional and interstitial Mn atoms in a GaAs host. Interstitial Mn atoms carry lower magnetic moments compared to the substitutional Mn atoms and couple antiferromagnetically with them. Also, we present calculations of Curie temperatures using both mean field approximation and Monte Carlo simulations. In another study, we present results of binary compounds consisting of 3d elements (Ti–Ni) and group V elements (P, As and Sb) in the zinc-blende structure. We demonstrate that compounds of V, Cr and Mn show half metallic behavior for appropriate lattice constants. Of the different compounds studied, the Cr based systems exhibit the strongest interatomic exchange interactions, and are hence predicted to have the highest critical temperatures.

National Category
Physical Sciences
Identifiers
urn:nbn:se:uu:diva-92836 (URN)10.1016/j.jmmm.2003.12.353 (DOI)
Available from: 2005-04-08 Created: 2005-04-08 Last updated: 2017-12-14Bibliographically approved
11. Magnetism of Fe/V and Fe/Co multilayers
Open this publication in new window or tab >>Magnetism of Fe/V and Fe/Co multilayers
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2003 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 15, no 5, p. S599-S615Article in journal (Refereed) Published
Abstract [en]

We discuss in this paper the magnetic and structural parameters of Fe/V and Fe/Co multilayers. The electronic structure, magnetic moments (spin and orbital) and Curie temperatures as well as the magneto-crystalline anisotropy are calculated using first principles theory. Although theory is fairly successful in reproducing the experimental data we argue that the observed difference between theory and experiment most likely is due to lattice imperfections and that the interface between e.g. Fe and V is not perfectly sharp. We also present a model, based on the theory of elasticity, for analysing the structural properties of multilayers.

National Category
Physical Sciences
Identifiers
urn:nbn:se:uu:diva-94289 (URN)10.1088/0953-8984/15/5/313 (DOI)
Available from: 2006-04-12 Created: 2006-04-12 Last updated: 2017-12-14Bibliographically approved
12. Structural and magnetic aspects of multilayer interfaces
Open this publication in new window or tab >>Structural and magnetic aspects of multilayer interfaces
2004 (English)In: Journal of Magnetism and Magnetic Materials, ISSN 0304-8853, E-ISSN 1873-4766, Vol. 272-276, no Suppl., p. E941-E942Article in journal (Refereed) Published
National Category
Physical Sciences
Identifiers
urn:nbn:se:uu:diva-96089 (URN)10.1016/j.jmmm.2003.12.1165 (DOI)
Available from: 2007-09-03 Created: 2007-09-03 Last updated: 2017-12-14Bibliographically approved
13. On the sharpness of the interfaces in metallic multilayers
Open this publication in new window or tab >>On the sharpness of the interfaces in metallic multilayers
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2004 (English)In: Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, E-ISSN 1091-6490, Vol. 101, no 14, p. 4742-4745Article in journal (Refereed) Published
National Category
Materials Engineering
Identifiers
urn:nbn:se:uu:diva-7275 (URN)10.1073/pnas.0305313101 (DOI)
Available from: 2007-10-30 Created: 2007-10-30 Last updated: 2017-12-14Bibliographically approved
14. Theory of weakly coupled two-dimensional magnets
Open this publication in new window or tab >>Theory of weakly coupled two-dimensional magnets
2006 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 18, no 20, p. 4853-Article in journal (Refereed) Published
Abstract [en]

We demonstrate that the experimental findings of the magnetic properties of the weakly coupled trilayer system Ni4/CuN/Co2are reproduced by a theory that combines first principles calculations of the exchange interactions in a classical Heisenberg model with Monte Carlo simulations. Through an analysis of the spin–spin correlation function we show that two distinct temperatures can be identified; a higher temperature where long range magnetic order disappears and a lower temperature where the spin–spin correlation of the Ni atoms undergoes a drastic change. We argue that our findings hold in general for 'weak exchange link' systems.

Keywords
CURIE-TEMPERATURE, TRILAYERS, MAGNETORESISTANCE, FERROMAGNETISM, SUPERLATTICES, METALS, FILMS, NI, CO
National Category
Physical Sciences
Identifiers
urn:nbn:se:uu:diva-92840 (URN)10.1088/0953-8984/18/20/010 (DOI)
Available from: 2005-04-08 Created: 2005-04-08 Last updated: 2017-12-14Bibliographically approved
15. Conditions for noncollinear instabilities of ferromagnetic materials
Open this publication in new window or tab >>Conditions for noncollinear instabilities of ferromagnetic materials
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2004 (English)In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 93, no 10, p. 107205-Article in journal (Refereed) Published
Abstract [en]

Two criteria have been identified here which determine whether a magnetic metal orders in a collinear (e.g., ferromagnet) or noncollinear (e.g., spin-spiral) arrangement. These criteria involve the ratio between the strength of the exchange interaction and the width of the electron bands, as well as Fermi-surface nesting between spin-up and spin-down sheets of the Fermi surface. Based on our analysis we predict that even typical ferromagnetic materials (e.g., Fe, Co, and Ni) should be possible to stabilize in a noncollinear magnetic order in, e.g., high pressure experiments.

National Category
Physical Sciences
Identifiers
urn:nbn:se:uu:diva-94356 (URN)10.1103/PhysRevLett.93.107205 (DOI)
Available from: 2006-04-21 Created: 2006-04-21 Last updated: 2017-12-14Bibliographically approved
16. Crystal and magnetic structure of Mn3IrSi
Open this publication in new window or tab >>Crystal and magnetic structure of Mn3IrSi
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2004 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 69, no 5, p. 054422-Article in journal (Refereed) Published
Abstract [en]

A new ternary Ir-Mn-Si phase with stoichiometry Mn3IrSi has been synthesized and found to crystallize in the cubic AlAu4-type structure, space group P213 with Z=4, which is an ordered form of the β-Mn structure. The unit cell dimension was determined by x-ray powder diffraction to a=6.4973(3)Å. In addition to the crystal structure, we have determined the magnetic structure and properties using superconducting quantum interference device magnetometry and Rietveld refinements of neutron powder diffraction data. A complex noncollinear magnetic structure is found, with magnetic moments of 2.97(4)μB at 10 K only on the Mn atoms. The crystal structure consists of a triangular network built up by Mn atoms, on which the moments are rotated 120° around the triangle axes. The magnetic unit cell is the same as the crystallographic and carries no net magnetic moment. The Néel temperature was determined to be 210 K. A first-principles study, based on density functional theory in a general noncollinear formulation, reproduces the experimental results with good agreement. The observed magnetic structure is argued to be the result of frustration of antiferromagnetic couplings by the triangular geometry.

National Category
Materials Engineering Inorganic Chemistry Physical Sciences
Identifiers
urn:nbn:se:uu:diva-93493 (URN)10.1103/PhysRevB.69.054422 (DOI)
Available from: 2005-09-22 Created: 2005-09-22 Last updated: 2017-12-14Bibliographically approved
17. Structural and magnetic characterization of Mn3IrGe and Mn3Ir(Si1-xGex): experiments and theory
Open this publication in new window or tab >>Structural and magnetic characterization of Mn3IrGe and Mn3Ir(Si1-xGex): experiments and theory
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2004 (English)In: Journal of Solid State Chemistry, ISSN 0022-4596, E-ISSN 1095-726X, Vol. 177, no 11, p. 4058-4066Article in journal (Refereed) Published
Abstract [en]

The Structural and magnetic propertiesof a new ternary Ir-Mn-Ge phase, Mn3IrGe, as well as the solid solution Mn3Ir(Si1_xGex), O<x<1, have been investigated by means of X-ray and neutron powder diffraction, magnetization measurements and first principles calculations. The crystal structure is cubic, of the AlAu4-type (an ordered form of the ß-Mn structure), Z = 4. space group P213, and the unit-cell dimension varies linearly with the silicon content. For all compositions, antiferromagnetic

ordering is found below a critical temperature of about 225 K. The magnetic structure is noncollinear, as a result of frustrated magnetic interactions on a triangular network of Mn atoms, on which the moments rotate 120° around the triangle axes. The magnitude of the magnetic moment at 10 K is 3.39(4) µB for Mn3IrGe. The theoretical calculations reproduce with very good accuracy the magnitudes as well as the directions of the experimentally observed magnetic moments.

Keywords
Manganese-iridium germanide, Manganese-indium silicide, Neutron diffraction, Rietveld method, Magnetic structure, Crystal structure, First principles calculations, Susceptibility measurements, Magnetic frustration
National Category
Inorganic Chemistry Materials Engineering
Identifiers
urn:nbn:se:uu:diva-92910 (URN)10.1016/j.jssc.2004.07.001 (DOI)
Available from: 2005-04-19 Created: 2005-04-19 Last updated: 2017-12-14Bibliographically approved
18. Magnetic properties of selected Mn based transition metal compounds with β-Mn structure: experiments and theory
Open this publication in new window or tab >>Magnetic properties of selected Mn based transition metal compounds with β-Mn structure: experiments and theory
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(English)In: Article in journal (Refereed) Submitted
National Category
Physical Sciences
Identifiers
urn:nbn:se:uu:diva-92844 (URN)
Available from: 2005-04-08 Created: 2005-04-08 Last updated: 2013-03-21
19. Cycloidal magnetic order in the compound IrMnSi
Open this publication in new window or tab >>Cycloidal magnetic order in the compound IrMnSi
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2005 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 71, no 17, p. 174420-Article in journal (Refereed) Published
Abstract [en]

A new compound, IrMnSi, has been synthesized, and its crystal structure and magnetic properties have been investigated by means of neutron powder diffraction, magnetization measurements, and first-principles theory. The crystal structure is found to be of the TiNiSi type (ordered Co2P, space group Pnma). The Mn-projected electronic states are situated at the Fermi level, giving rise to metallic binding, whereas a certain degree of covalent character is observed for the chemical bond between the Ir and Si atoms. A cycloidal, i.e., noncollinear, magnetic structure was observed below 460 K, with the propagation vector q=[0,0,0.4530(5)] at 10 K. The magnetism is dominated by large moments on the Mn sites, 3.8μB∕atom from neutron diffraction. First-principles theory reproduces the propagation vector of the experimental magnetic structure as well as the angles between the Mn moments. The calculations further result in a magnetic moment of 3.2μB for the Mn atoms, whereas the Ir and Si moments are negligible, in agreement with observations. A calculation that more directly incorporates electron-electron interactions improves the agreement between the theoretical and experimental magnetic moments. A band mechanism is suggested to explain the observed magnetic order.

National Category
Inorganic Chemistry
Identifiers
urn:nbn:se:uu:diva-93494 (URN)10.1103/PhysRevB.71.174420 (DOI)
Available from: 2005-09-22 Created: 2005-09-22 Last updated: 2017-12-14Bibliographically approved
20. Spin wave dispersion and Curie temperature in YFe2 and UFe2
Open this publication in new window or tab >>Spin wave dispersion and Curie temperature in YFe2 and UFe2
(English)Article in journal (Refereed) Submitted
National Category
Physical Sciences
Identifiers
urn:nbn:se:uu:diva-92846 (URN)
Available from: 2005-04-08 Created: 2005-04-08 Last updated: 2012-03-18Bibliographically approved

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