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Table of contents
Chapter 1 Introduction
1.1 Ni-Mn-In ferromagnetic shape memory alloys
1.1.1 Crystal structure of Ni-Mn-In alloys
1.1.2 Magnetic properties of Ni-Mn-In alloys
1.2 Introduction of a quantum theory of materials
1.2.1 Schrödinger Equation
1.2.2 Variational principle of ground state
1.2.3 Hartree-Fock approximation
1.3 Fundamentals of the Density Functional Theory
1.3.1 Electron density
1.3.2 the Thomas-Fermi model
1.3.3 the Hohenberg-Kohn theorems
1.3.4 the Kohn-Sham equations
1.3.5 Methods for solving the Kohn-Sham Equation
1.3.6 Exchange-correlation functions
1.4 Motivation and objectives
Chapter 2 Effect of effective Coulomb and exchange parameters on phase stability, structural and magnetic properties of Ni50Mn25In25 alloys
2.1 Outline
2.2 Introduction
2.3 Computational method
2.4 Results and discussion
2.5 Conclusions
Reference
Chapter 3 Composition dependent martensitic structural preference of Ni50MnxIn50-x alloys by VASP and EMTO-CPA method
3.1 Outline
3.2 Introduction
3.3 Computational method
3.4 Results and discussion
3.5 Conclusions
References
Chapter 4 Composition dependent thermal excited contributions to phase stability of ferromagnetic Ni50MnxIn50-x alloys at finite temperatures
4.1 Outline
4.2 Introduction
4.3 Computational method: theory and methodology
4.4 Results and discussion
4.4 Conclusions
Reference
Chapter 5 Conclusions and perspectives
Publication list
Acknowledgement
