One of the purposes of theoretical physics is to achieve certain functional materials to satisfy the increasing demands of human being for future potential applications.Nowadays,with the rapid development of science and the enhancement in living standards,most traditional materials can hardly satisfy people’s needs.Thus the development of new materials has received more and more attention.Computational and theoretical physics is a branch of physics in the twenty-first century and the basis of fu... 

【文章來源】：南京理工大學江蘇省 211工程院校

【文章頁數(shù)】：79 頁

【學位級別】：碩士

【文章目錄】：
Abstract
1 Introduction
    1.1 Introduction of Two-Dimensional Material
        1.1.1 Graphene
        1.1.2 Hexagonal Boron Nitride （hBN）
        1.1.3 Porous Graphene
        1.1.4 Group IV Alkene
        1.1.5 Transition Metal Halide CrI3
    1.2 Physical properties of Two-dimensional materials
        1.2.1 Gas separation
        1.2.2 Magnetism
        1.2.3 Topological Insulator and Quantum Spin Hall Effect
        1.2.4 Chem Insulator and Quantum Anomalous Hall Effect
        1.2.5 Multiferroics and Magnetoelectric Coupling
    1.3 Summary
2 Theoretical Basis and Calculation Method
    2.1 First-Principles Calculation
        2.1.1 Born-Oppenheimer Approximation and Hartree-Fock Approximation
        2.1.2 Density Functional Theory （DFT）
        2.1.3 Exchange Correlation Terms
        2.1.4 Wave Function Expansion Method
    2.2 Introduction to Monte-Carlo Simulation
        2.2.1 Mathematical Basis of Monte-Carlo Simulation
        2.2.2 The Spin Hamiltonian
        2.2.3 Metropolis Algorithm
    2.3 A Brief Introduction to the Software Package used in this Thesis
    2.4 Summary
3 Nucleation of Boron-Nitrogen on Transition Metal Surface: A First-PrinciplesInvestigation
    3.1 Introduction
    3.2 Models and Theoretical Methods
    3.3 Results and Discussion
    3.4 Conclusion
4 Improved Ferromagnetism in 2D Alloy Transition Metal Halides Semiconductor
    4.1 Introduction
    4.2 Computational Methods
    4.3 Structural properties of CrWI6 monolayer
    4.4 Electronic and magnetic properties without SOC
    4.5 SOC effect and magnetic anisotropy
    4.6 Curie temperature
    4.7 Strain effect and Interlayer magnetic coupling
    4.8 Other 2D ferromagnetic alloy halides
    4.9 Conclusions
Acknowledgements
References
Publications



本文編號：2901918