几类半金属材料的物性研究-材料物理与化学专业论文.docx

几类半金属材料的物性研究 几类半金属材料的物性研究 河北工业大学博士学位论文 河北工业大学博士学位论文 PAGE PAGE iv iii iii 3d电子劈裂随着晶格膨胀而加强，从而导致原子磁矩也随之增加。此外，原子配位环境对 电子的劈裂具有重要影响； Zinc-blende(ZB)结构MnSn呈现半金属性，并且从晶格收缩5％到膨胀3％的范围内一直 保持这种特性不变。ZB结构MnC在晶格收缩5％的情况下呈现半金属性，并且一直到晶格 收缩到16％的范围内一直保持这种特性。MnSn的带隙来源于大的eg轨道的交换劈裂，而 MnC的带隙则源于大的成键与反键劈裂； 实验结果表明：Cr2TiAl合金成纯B2相，Cr2TiGa合金较接近B2相；Cr2VZ(Z=Ga, Si, Ge, Sb)系列合金均不成纯相；Cr2MnAl以及Cr3Al成纯B2相；Co2YBi和CoYBi(Y=Mn, Cr)系列合 金，MnC以及MnSn这几种合金用电弧熔炼方法无法形成均匀合金样品。由此看出包含Cr 与Al这两种元素的合金容易形成较有序的结构。 关键词：自旋电子学，半金属，Heusler 合金，第一性原理，交换劈裂 STUDY ON THE PHYSICAL PROPERTIES OF SEVERAL HALF-METALLIC MATERIALS ABSTRACT We hope that the two intrinsic properties of charge and spin for electron are used to invent the novel electronic devices, and at the same time this research field is called spintronics. To gain the aim of controlling spin and relating magnetic property and electronic property, we need to inject spin into the electronic materials. Therefore, it is important for the material researchers to search for the materials which have merely one spin direct or high spin polarization. Half-metallic materials are one such class of materials. Theoretically, it has 100% spin polarization sine the electrons at the Fermi level have only one spin direct. So it is one class of promising material for the future spintronic applications. Since the conception of half-metal is found in the process of band structure calculations, predicting the half-metallic materials based on the theoretical calculations is always the main method in this field. In the meantime, the experimental searchers are making efforts to synthesize the half-metallic materials which have been confirmed by theory and further measure their spin polarization and other properties. In this dissertation, using the first-principles calculations based on the density functional theory (DFT) we studied the structural property, the electronic property, and the magnetic property of the two classes of half-metallic materials, i.e., Heusler alloys and zinic-blende