高压下材料电输运性质的变化与能带结构的压力效应紧密相连，利用第一性原理来计算不同压力下材料的能带结构及态密度，不仅可以探索高压下材料的新性质，而且也为从理论上解释材料的性质提供新的思路。由于能源短缺和环境污染是目前全世界面临的重要问题，因此本项目选用目前被广泛用作固体氧化物燃料电池电解质的ZrO2、Bi2O3和CeO2为研究对象有着深远的意义。第一性原理计算是基于密度泛函理论和赝势方法，利用Material Studio中的Castep软件包进行计算。通过计算得到不同压力下ZrO2、Bi2O3和CeO2带隙和电子态密度等参数，分析材料空间电荷势随压力变化的原因，探求晶界变化对材料性能的影响，从理论上解释高压下材料电导率不连续变化的根本原因，并进一步探讨相变机理。压力作用下固体氧化物燃料电池电解质材料的奇特性质也可为弥补其在常压下应用的不足、拓宽燃料电池的应用领域提供理论依据。

The changes of electrical transport properties are closed related to the pressure effect of energy band structure under pressure. Used first-principle method, the energy band structure and density of states were studied under pressure. It provides new ideas to further exploit the electrical properties of materials. Because of the energy shortage and environmental pollution, ZrO2, Bi2O3, and CeO2 as good performance alternative solid oxide fuel cell electrolyte materials, are widely researched. The first-principle calculation, which is based on the Density Functional Theory, is playing important role in theoretical research fields. The theoretical analysis provided by first-principle calculation can not only explain the experimental phenomena, but also provide a theoretical guide for the experiment. The changes of conductivity, space charge barrier, and grain boundary in high pressure experimental process can be explained by the band gap and density of states. Furthermore, some novel properties can be found under high pressure, which can not be exist in atmosphere pressure. The study will afford important evidence for solid oxide fuel cell researches and applications.