Development of methodologies for determination of stable structures in non-closed packed oxides

材料科学的中心课题是理解相关系作为温度和化学成分的函数。我们计划发展一种通用的方法，在第一原理计算的基础上建立这样的相关系，其中不使用经验参数作为计算的输入。在这项研究中，我们提出了一种改进的程序。使用该方法，减小了预测误差，从而显著改善了高温下的构型性质。

The central subject in the materials science is the understanding of the phase relationships as a function of temperature and chemical composition. We plan to develop a general method to make such phase relationships on the basis of first principles calculations in which no empirical parameters are used as inputs for calculations. In this study, we propose an improved procedure. Using the procedure, the prediction error is reduced, thereby significantly improving configurational properties at high temperatures.