List of Abbreviations
Chapter 1 Introduction
1.1 Hard materials
1.2 CrN
1.3 Density Functional Calculations
Chapter 2 Density Functional Theory
2.1 The Born-Oppenheimer approximation
2.2 The Schr(o)dinger Equation
2.3 Hartree-Fock Approximation
2.4 Density Functional Theory
2.5 Exchange correlation functionals
2.5.1 Local Density Approximation (LDA)
2.5.2 Generalized Gradient Approximations (GGA) and PBE
2.6 The VASP code
2.7 The WIEN2k code
2.7.1 APW basis
2.7.2 APW+lo
2.7.3 LAPW
2.7.4 LAPW+LO
2.7.5 HDLO
2.8 Summary
Chapter 3 Hardness calculation within Density Functional Theory
3.1 Elastic constants for a real material
3.1.1 Elastic constants in cubic and orthorhombic crystals
3.2 Calculate elastic constants using DFT
3.3 Engineering Elastic constants
3.4 Summary
Chapter 4 Calculation Results
4.1 Structure relaxation
4.2 Elastic properties
4.3 Electronic structures of Transition metal nitrides
4.4 Summary
Chapter 5 Conclusions
Index
参考文献
Appendix A Functional and Their Derivative
Appendix B A beginner’s guide of WIEN2k
B.1 Installation
B.2 Parallelization
B.3 Running
Appendix C Benchmarks for VASP
C.1 Benchmarks
C.2 Round 1, try to find out the best NCORE settings
C.3 Round 2, How fast can we achieve using k-points parallel?
攻读硕士学位期间发表的论文及其它成果
声明
致谢
个人简介
哈尔滨工业大学;
