Crystal structure prediction and materials behaviors under extreme conditions from first-principles calculations

Using computing methods, we hope to predict the newly possibly stable structures of the materials (mainly focus on PbTe, SnSe these two composites) under different EHP and/or EHT conditions. And through the study of the newly predicted compound and structures from electrical and atomic level, we may could found the new stable materials with excellent thermoelectric or superconductive properties. Also, the computation prediction can help the experimental study more effective and targeted, reducing cost of both time and money.   In addition, by comparing the experimental data and the computing results, we may improve the computation method based on first-principles into a more accurate and effective form.