Ab initio investigations of magnetic properties of ultrathin transition ...

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The last chapter, Chapter 6 , of the thesis, describes the analysis of the magnetic properties of Co as two-dimensional monolayer and as single atomic chain on hexagonally terminated 4d-TMs substrates. Co was selected because of its well-known large magnetic anisotropy in case of other substrates such as Pt. We found that Co, similar to Fe, might change its magnetic state from the FM to the AFM order, if the substrate moves across the 4d transition-metal series from late to the early ones. We calculated the magnetocrystalline anisotropy of the FM Co and Fe monolayers on hexaganally terminated 4d-TMs substrates. We found that the magnetocrystalline anisotropy of Co is much more effected by the presence of the substrate than Fe. As a case of study, the MCA of a Co atomic chain on microfaceted Rh〈111〉 is analyzed. We compared our results to the previous study of Co chains on Pt〈111〉 [151], and found that relaxations play a crucial role in order to determine an easy axis of the magnetization consistent with the experimental results, because strong relaxations lead to strong reduction in the Co orbital moments, which influences decisively the direction of the magnetization’s easy axis. Including the relaxations we found that the easy axis of the magnetization changes from out-of-plane in case of a monolayer to in-plane for the atomic chain. 117
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Mitglied der Helmholtz-Gemeinschaft
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Forschungszentrum Jülich GmbH Inst
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Abstract In this thesis, we investi
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”A human being is part of the who
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II Contents 4.2.1 Relaxations and m
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2 INTRODUCTION (ao =3.80 ˚A) is in
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4 INTRODUCTION understanding of our
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6 INTRODUCTION
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8 1 Density functional theory (DFT)
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10 1 Density functional theory (DFT
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16 2 The FLAPW method 1 0 0 1 Figur
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18 2 The FLAPW method nonlinear pro
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20 2 The FLAPW method metal systems
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22 2 The FLAPW method Then one can
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24 2 The FLAPW method Evac is the v
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26 2 The FLAPW method of the operat
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28 2 The FLAPW method a matrix expr
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30 3 Magnetism of low dimensional s
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52 4 Collinear magnetism of 3d-mono
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Page 79 and 80: 66 4 Collinear magnetism of 3d-mono
Page 87 and 88: 74 5 Fe monolayers on hexagonal non
Page 113 and 114: 100 5 Fe monolayers on hexagonal no
Page 115 and 116: 102 5 Fe monolayers on hexagonal no
Page 117 and 118: 104 6 Co MCA from monolayers to ato
Page 129: 116 rather subtle. To shed more lig
Page 133 and 134: 120 where, the relation � i H =
Page 135 and 136: 122 Figure 6.8: The real (left) and
Page 137 and 138: 124 E(q) = −M 2 ( 2J2 +2J6 +cos(
Page 139 and 140: 126 For a 2D hexagonal lattice, the
Page 141 and 142: 128 Bibliography [12] P. Ferriani,
Page 143 and 144: 130 Bibliography [39] A. Dallmeyer,
Page 145 and 146: 132 Bibliography [68] J. Perdew and
Page 147 and 148: 134 Bibliography [101] L. Nordströ
Page 149 and 150: 136 Bibliography [130] O. Le Bacq,
Page 151 and 152: 138 Bibliography [160] P. M. Marcus
Page 153 and 154: 140 Bibliography [190] R. Germar, W
Page 156: Acknowledgement I don’t know how
Page 159: Schriften des Forschungszentrums J
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