| 摘要 | 第1-6页 |
| Abstract | 第6-8页 |
| Index | 第8-11页 |
| 1 Introduction | 第11-31页 |
| ·HM ferromagnets | 第11-13页 |
| ·Full-, half- and inverse-Heusler alloys as half-metallic ferromagnets | 第13-15页 |
| ·Zinc-blende half-metals | 第15-16页 |
| ·Origin of the gap in the binary and Heusler compounds | 第16-21页 |
| ·The magnetic moments and Slater-Pauling behaviour | 第21-23页 |
| ·Surface and interface | 第23页 |
| ·Surface versus bulk | 第23-25页 |
| ·Chemical potential | 第25-27页 |
| ·Applications of half metals | 第27-29页 |
| ·Magneto-Optical effects | 第27页 |
| ·Giant Magnetoresistance implementations | 第27-28页 |
| ·Spintroic. Injection of polarized carriers | 第28-29页 |
| ·Structure of This Thesis | 第29-31页 |
| 2. Calculational details | 第31-34页 |
| ·Material simulation software | 第31-32页 |
| ·Wien 2K program[88] | 第31页 |
| ·Materials Studio | 第31-32页 |
| ·First principles methods | 第32-34页 |
| ·Density functional theory | 第32-33页 |
| ·Approximations (exchange-correlation functionals) | 第33-34页 |
| 3. Surface properties of half-metallic ferromagnetic of rocksalt VPo | 第34-52页 |
| ·First-principles study on the (111) surface of half-metallic rocksalt VPo | 第34-43页 |
| ·Computational method | 第35-36页 |
| ·Relaxation and stability of (111) surface | 第36-38页 |
| ·Bulk and (111) surface half-metallicity | 第38-42页 |
| ·Summary | 第42-43页 |
| ·The half-metallic properties of the (110) and (001) surfaces of rocksalt VPo: A first-principles study | 第43-52页 |
| ·Method of calculation | 第43页 |
| ·Stability of the relaxed of (110) and (001) surfaces | 第43-45页 |
| ·Half-metallicity of the (110) and (001) surfaces | 第45-51页 |
| ·Summary | 第51-52页 |
| 4. Surface and interfacial half-metallicity of zinc-blende TiTe and TiPo | 第52-76页 |
| ·The half-metallic characteristics of the (001) surface of zinc-blende TiTe | 第52-63页 |
| ·Computational details | 第53-54页 |
| ·Relaxed surface structure and surface stability | 第54-56页 |
| ·The structural, electronic and magnetic properties of bulk and (001) surface | 第56-62页 |
| ·Summary | 第62-63页 |
| ·First-principles study of half-metallicity at the TiPo (001) surface and the TiPo/CdTe (001) interface | 第63-76页 |
| ·Calculational method | 第64-65页 |
| ·Stability of (001) surface | 第65-68页 |
| ·Bulk properties | 第68-69页 |
| ·Surface electronic structure and magnetic moment | 第69-72页 |
| ·Interfacial results | 第72-75页 |
| ·Summary | 第75-76页 |
| 5. First-principles investigation of the structural and electronic | 第76-89页 |
| ·Methodology | 第77-78页 |
| ·Bulk and magnetic moment properties | 第78-82页 |
| ·Surface relaxation and density of states at the (001) surfaces of Mn2CoSn | 第82-87页 |
| ·Summary | 第87-89页 |
| 6. Conclusions and outlook | 第89-92页 |
| ·Conclusions | 第89-91页 |
| ·Outlook | 第91-92页 |
| References | 第92-106页 |
| Acknowledgements | 第106-107页 |
| List of Abbreviations | 第107-108页 |
| Appendix Publication | 第108页 |
