- Page 2: Ph.D ThesisFirst-Principles Study o
- Page 8 and 9: AcknowledgementsThe work presented
- Page 10 and 11: Contents1 Introduction 131.1 Carbon
- Page 12 and 13: Contents 115.3.3 Magnetization dens
- Page 14 and 15: Chapter 1IntroductionThis chapter s
- Page 16 and 17: 1.2. Carbon and its allotropes 15Fi
- Page 18 and 19: 1.3. Electronic Structure 17Figure
- Page 20 and 21: 1.3. Electronic Structure 19Figure
- Page 22 and 23: 1.3. Electronic Structure 21Figure
- Page 24 and 25: 1.4. Structural properties 23Figure
- Page 26 and 27: 1.4. Structural properties 25There
- Page 28 and 29: 1.5. Magnetism in Carbon-Based Mate
- Page 30 and 31: 1.6. Vacancy-induced magnetism 29th
- Page 32 and 33: 1.6. Vacancy-induced magnetism 31Fi
- Page 34 and 35: 1.7. Impurities in graphene 33new e
- Page 36 and 37: 1.7. Impurities in graphene 35Figur
- Page 38 and 39: 1.7. Impurities in graphene 37Figur
- Page 40 and 41: 1.7. Impurities in graphene 39Figur
- Page 42 and 43: 1.8. Thesis outline 41been studied
- Page 44 and 45: Chapter 2Electronic Structure Metho
- Page 46 and 47: 2.1. Density Functional Theory 45ex
- Page 48 and 49: 2.2. The SIESTA method 47that the f
- Page 50 and 51: 2.2. The SIESTA method 492.2.2 Pseu
- Page 52 and 53: 2.3. Convergence of Parameters 51Fi
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2.3. Convergence of Parameters 53Ta
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2.3. Convergence of Parameters 55ha
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2.3. Convergence of Parameters 5720
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Chapter 3Substitutional Metallic Im
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3.1. The main properties of substit
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3.1. The main properties of substit
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3.2. Unreconstructed D 3h carbon va
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3.3. Analysis of the electronic str
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3.3. Analysis of the electronic str
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3.3. Analysis of the electronic str
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3.3. Analysis of the electronic str
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3.3. Analysis of the electronic str
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3.3. Analysis of the electronic str
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3.5. Fe substitutionals: competitio
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3.5. Fe substitutionals: competitio
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3.5. Fe substitutionals: competitio
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3.6. Conclusions 85carbon vacancy l
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Chapter 4Real Systems that Behave L
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4.1. Co substitutional impurities i
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4.2. Organic adsorbates chemisorbed
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4.2. Organic adsorbates chemisorbed
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4.3. Sidewall spin functionalizatio
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4.4. Magnetic coupling between defe
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4.4. Magnetic coupling between defe
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4.4. Magnetic coupling between defe
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4.5. Conclusions 103Figure 4.9: Var
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Chapter 5Effect of Strain on the El
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5.1. A general spin-strain phase di
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5.1. A general spin-strain phase di
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5.2. Ni doped graphene and carbon n
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5.2. Ni doped graphene and carbon n
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5.2. Ni doped graphene and carbon n
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5.3. Uniaxial strain in Ni doped gr
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5.3. Uniaxial strain in Ni doped gr
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5.4. Conclusions 121Figure 5.12: Ex
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5.4. Conclusions 123indicates that
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Chapter 6Summary and outlookGraphen
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127interactions decay faster and ha
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6.1. Outlook 129Another field of re
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Appendix APublicationsThis is a lis
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Appendix BConference and Workshop C
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13521. Magnetism of Substitutional
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1371. Ni-Doped Single-Wall Carbon N
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Bibliography[1] P. Pasanen, “Grap
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Bibliography 141[29] W. Bao, F. Mia
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Bibliography 143[58] O. V. Yazyev a
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Bibliography 145[86] N. Ashcroft an
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Bibliography 147[116] For simplicit
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Bibliography 149[141] H. C. Schniep