独创性声明及学位论文版权使用授权书
List of tables and List of Figures
Chapter 1 Introduction
1.1 Historical overview
1.1.1 Definitions
1.1.2 Crystal properties
1.2 The double perovskites (DP) compounds
1.2.1 Crystallographic of the DP Structure
1.2.2 Interplay between electronic structure and magnetism in Re and Mo-based DP
1.3 The relevance of the spin-orbit-coupling in the DPs
1.3.1 The FeRe-based DP
1.3.2 The Ru5+-based DP
1.4 The Thesis Objectives
References:
Chapter 2 Density functional theory (DFT) and the Approximations formalism
2.1 Density Functional Formalism
2.1.1 Schr(o)dinger equation
2.1.2 Total energy in the density matrices
2.1.3 Hohenberge-Kohn Theorems
2.1.4 Energy Functional
2.2 Spin-density functional theory
2.2.1 Local Spin Density Approximation (LSDA)
2.2.2 Generalized Gradient Approximation (GGA)
2.3 Practical implementation of DFT/CASTEP code calculations
2.3.1 Pseudopotentials
2.3.2 Minimization
References:
Chapter 3 Electronic and Magnetic properties of The (AA)FeReO6 DP
3.1 Computational details
3.2 Results and Discussions
3.2.1 The Electronic Properties
3.2.2 Magnetic properties
3.3 Summery
References:
Chapter 4 Electronics and optical properties of the La2NaRuO6 DP
4.1 Method of Calculation
4.2 Results and discussions
4.2.1 Electronic properties
4.2.2 Magnetic properties
4.2.3 The Optical properties
4.3 Summery
References
Chapter 5 Conclusion
ACKNOWLEDGMENTS
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