封面
声明
中文摘要
英文摘要
目录
1 Introduction
1.1 HM ferromagnets
1.2 Full-, half-and inverse-Heusler alloys as half-metallic ferromagnets
1.3 Zinc-blende half-metals
1.4 Origin of the gap in the binary and Heusler compounds
1.5 The magnetic moments and Slater-Pauling behaviour
1.6 Surface and interface
1.7 Surface versus bulk
1.8 Chemical potential
1.9 Applications of half metals
2. Calculational details
2.1 Material simulation software
2.2 First principles methods
3. Surface properties of half-metallic ferromagnetic of rocksalt VPo
3.1 First-principles study on the \(111\) surface of half-metallic rocksalt VPo
3.2 The half-metallic properties of the \(110\) and \(001\) surfaces of rocksalt VPo: A first-principles study
4. Surface and interfacial half-metallicity of zinc-blende TiTe and TiPo
4.1 The half-metallic characteristics of the \(001\) surface of zinc-blende TiTe
4.2 First-principles study of half-metallicity at the TiPo \(001\) surface and the TiPo/CdTe \(001\) interface
5. First-principles investigation of the structural and electronic properties of full-Heusler alloy Mn2CoSn \(001\) surface
5.1 Methodology
5.2 Bulk and magnetic moment properties
5.3 Surface relaxation and density of states at the \(001\) surfaces of Mn2CoSn
5.4 Summary
6. Conclusions and outlook
6.1 Conclusions
6.2 Outlook
参考文献
致谢
List of Abbreviations
Appendix Publication