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摘要早在上个世纪铁磁Mn3Ga就已经被合成发现，Mn3Ga具有较高的居里温度、铁磁性以及半金属性等物理特性，这使得Mn3Ga具有实际应用价值，因此对Mn3Ga进行系统研究具有重要意义。在现实中不同环境条件下，如不同的压力环境、温度环境等等，材料的物性也会随之变化从而影响物品的实际应用。从铁磁Mn3Ga被合成发现以来，前人对它进行了系统有效地研究，已经从理论上和实际上证明了它的物性会随着外部环境的改变而发生变化。虽然Mn3Ga材料的物性会受到外界环境的影响，但是反过来外界环境也可以有效的调控材料的物性，以达到某些特殊环境对材料的要求，使得材料能更广泛、有效的使用。由于环境的改变（如压力、温度等）会造成Mn3Ga物性的变化，因此对Mn3Ga的应用需要对它在不同环境下物性的变化进行系统性研究，这拥有重要的实际意义。本篇论文主要讨论的就是理论研究Mn3Ga于不同压强环境下物性的变化。33931
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关键词 Mn3Ga 半金属性 磁学性质 电学性质
毕业论文设计说明书外文摘要
Title The effect of high pressure on the physical properties of Mn3Ga
Abstract
Early in the last century had been the synthesis of ferromagnetic Mn3Ga found, Mn3Ga has a high Curie temperature physical properties, as well as half-metallic ferromagnetism, etc. which makes Mn3Ga have practical value, so Mn3Ga systematic study has important significance . In reality, under different environmental conditions, such as different pressure environment, temperatures, etc. the physical properties of materials also changes affecting the practical application of the article. Since the ferromagnetic Mn3Ga are synthesized found its predecessors conducted a systematic study effectively, in theory and in practice has proved its physical properties change as the external environment changes. While the physical properties of the material will be affected Mn3Ga external environment, but in turn the external environment can also be effective regulation of the physical properties of materials in order to achieve certain special circumstances the material requirements, so that the material can be more extensive and effective use. Due to changes in the environment (such as pressure, temperature, etc.) can cause changes in the physical properties Mn3Ga, so the application needs it Mn3Ga change physical properties in different environments systematic research, which has important practical significance. This paper discusses the theoretical study is under different pressures Mn3Ga change the physical properties of the environment.
Keywords Mn3Ga semi-metallic Magnetic Properties Electrical Properties
目 次
1 引言 1
2 半金属性 2
2.1 半金属概念 2
2.2 半金属性材料的主要用途 . 3
2.3 半金属材料的基本特性及其分类 4
3 铁磁性与反铁磁性 . 4
3.1 铁磁性物质的主要性质 . 5
3.2 反铁磁性 . 6
4 理论基础和计算软件 7
4.1 密度泛函理论 . 7
4.1.1 Thomas-Fermi 模型 7
4.1.2 Hohenberg-Kohn 定理 . 8
4.2 能带计算的方法 8
4.3 VASP计算软件 9
4.4 计算方法 10
5 计算结果及分析 10
5.1 Mn3Ga在不同压强下基态几何结构的变化 . 11