Microscopic Modelling of Correlated Low-dimensional Systems

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Chapter 2: Method 33 where ∆g is a shift in the value of the free-electron gyromagnetic ratio g due to the spin-orbit interaction.
Chapter 3 Crystal structures of the studied compounds The materials studied in this work are described as bulk materials with a well-defined crystal structure. A crystal is an ordered state of matter in which the positions of the nuclei are repeated periodically in space. The crystal is completely specified by the type and positions of the nuclei in one unit (primitive unit cell), and the rules that describe the repetition (translations). The set of translations which generates the entire periodic crystal by repeating the basis, is a lattice of points in space called the Bravais lattice. The crystalline order is described by its symmetry operations. The set of translations with the addition operation forms a group. In addition there may be other point operations that leave the crystal invariant, such as rotations, reflections, and inversions. The knowledge of the crystal lattice parameters, with the basis set or atomic positions are requirements for performing ab initio calculations. In this chapter, we present a brief description of the Bravais lattices corresponding to the studied compounds in this thesis and we present the corresponding First Brillouin Zone FBZ for the equivalent cell in the reciprocal space. The FBZ is the primitive cell in the k-space which contains the symmetries of the Bravais lattice associated to it. On this Zone one can define high symmetry points which determine the irreducible zone. These symmetry points define the paths for studying the band structure on compounds. 34
Page 1 and 2: Microscopic Modelling of Correlated
Page 3 and 4: I declare that I wrote this work my
Page 5 and 6: Abstract v description of their low
Page 7 and 8: Contents vii 5 Results and Discussi
Page 9 and 10: List of Figures ix 4.7 (above) (a)
Page 11 and 12: List of Figures xi 5.16 Cu Wannier
Page 13 and 14: List of Tables 4.1 Bond lengths and
Page 15 and 16: List of Abbreviations 1D . . . . .
Page 17 and 18: Dedicated to Fernando-Andres Salgue
Page 19 and 20: Chapter 1: Introduction 2 are being
Page 21 and 22: Chapter 1: Introduction 4 external
Page 23 and 24: Chapter 2 Method Our understanding
Page 25 and 26: Chapter 2: Method 8 system at any t
Page 27 and 28: Chapter 2: Method 10 The functional
Page 29 and 30: Chapter 2: Method 12 and to use it
Page 31 and 32: Chapter 2: Method 14 2.2.2 Orbital-
Page 33 and 34: Chapter 2: Method 16 linearized for
Page 35 and 36: Chapter 2: Method 18 and relativist
Page 37 and 38: Chapter 2: Method 20 the fact that
Page 39 and 40: Chapter 2: Method 22 The basis func
Page 41 and 42: Chapter 2: Method 24 • If these b
Page 43 and 44: Chapter 2: Method 26 LAPW and LMTO
Page 45 and 46: Chapter 2: Method 28 2.3 An overvie
Page 47 and 48: Chapter 2: Method 30 2.4 Effective
Page 49: Chapter 2: Method 32 HSO = λ(L ·
Page 53 and 54: Chapter 3: Crystal structures of th
Page 55 and 56: Chapter 3: Crystal structures of th
Page 57 and 58: Chapter 4 Low dimensional spin syst
Page 59 and 60: Chapter 4: Low dimensional spin sys
Page 89 and 90: Chapter 5 Results and Discussion 5.
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Chapter 5: Results and Discussion 8
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Chapter 6 Summary and Outlook The t
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Chapter 6: Summary and Outlook 150
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Chapter 6: Summary and Outlook 152
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Appendix A: Atomic coordinates for
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Appendix A: Atomic coordinates for
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Appendix B: Atomic coordinates for
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Appendix C Atomic coordinates for t
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Bibliography [1] F. H. Allen, O. Ke
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Bibliography 170 [34] R. C. Dickins
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Bibliography 172 [75] M. D. Lumsden
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Bibliography 174 [116] R. L. Wither
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Zusammenfasung Niedrigdimensionale
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Zusammenfasung 178 Quantenspinssyst
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Zusammenfasung 180 Clustern zeigen,
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Experience: Curriculum vitae Name:
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I would like to thank: Acknowledgme
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Microscopic Modelling of Correlated Low-dimensional Systems

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