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

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4.3 3d-Monolayers on Rh(111) Substrate: 71 LDOS [states/eV] 4 2 −2 −4 -6 -4 -2 0 2 spin + 2 0 2 0 −2 −4 NM Rh(I)(001) Rh(I)(111) FM -6 -4 -2 0 2 spin + AFM Fe/Rh(111) Fe/Rh(001) spin - spin - −6 −6 −4 −2 0 2 E-E [eV] F Figure 4.18: Local densities of states (LDOS) for the Fe atoms (red solid line) and the substrate atoms (green solid line) at the interface (I) for the nonmagnetic (NM), FM and AFM configurations of Fe on Rh(111) compared to the Fe LDOS on Rh(001) substrate (gray shaded black and purple lines).
72 4 Collinear magnetism of 3d-monolayers on Rh substrates Mn and Fe favor a c(2 × 2) antiferromagnetic (AFM) state, a checkerboard arrangement of up and down magnetic moments, on Rh(001) substrate. The Rh(111) substrate didn’t change the magnetic ground state but for Fe, where it changes from AFM on Rh(001) to FM on Rh(111). The magnetic anisotropy energies of these ultrathin magnetic films are calculated for the FM and the AFM states. With the exception of Cr and V, the easy axis of the magnetization is predicted to be in the film plane. To gain an understanding of the c(2 × 2) AFM state of Fe/Rh(100), we analyzed this result with respect to the trends of the magnetic order of 3d monolayers on other 4d substrates, such as Pd(100) and Ag(100). The FM ground state of Fe monolayer on Rh(111) couldn’t be explained from the NM density of states and the Stoner model. In next chapter we will show our non-collinear calculations to predict Fe magnetic ground state on different hexagonal substrates. We will use a model Hamiltonian derived from the classical Heisenberg model to extract the exchange interaction parameters. The magnetocrystalline anisotropy (MCA) was calculated only for 3d/Rh(001). MCA of 3d/Rh(111) will be discussed separately in the last chapter.
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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
Page 33 and 34: 20 2 The FLAPW method metal systems
Page 35 and 36: 22 2 The FLAPW method Then one can
Page 37 and 38: 24 2 The FLAPW method Evac is the v
Page 39 and 40: 26 2 The FLAPW method of the operat
Page 41 and 42: 28 2 The FLAPW method a matrix expr
Page 43 and 44: 30 3 Magnetism of low dimensional s
Page 65 and 66: 52 4 Collinear magnetism of 3d-mono
Page 83: 70 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 and 130: 116 rather subtle. To shed more lig
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Page 133 and 134: 120 where, the relation � i H =
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122 Figure 6.8: The real (left) and
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124 E(q) = −M 2 ( 2J2 +2J6 +cos(
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126 For a 2D hexagonal lattice, the
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128 Bibliography [12] P. Ferriani,
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130 Bibliography [39] A. Dallmeyer,
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132 Bibliography [68] J. Perdew and
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134 Bibliography [101] L. Nordströ
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136 Bibliography [130] O. Le Bacq,
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138 Bibliography [160] P. M. Marcus
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140 Bibliography [190] R. Germar, W
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Acknowledgement I don’t know how
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Schriften des Forschungszentrums J
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