First-principles calculations for pressure-induced transition of Sr2CuO3

One-dimensional cuprate, Sr$_{2}$CuO$_{3}$ has attracted much attention from the theoretical and material research. Recently, it is found that Sr$_{2}$CuO$_{3}$ exhibits the pressure-induced structural transition with the space group change. In this work, we perform the first-principles calculations in order to investigate the mechanism for the pressure-induced structural transition of Sr$_{2}$CuO$_{3}$. The calculation results are in good accordance with the experimental ones. The structural transition of Sr$_{2}$CuO$_{3}$ are related with the ionic interaction between strontium and oxygen atoms. We also discuss the electronic and magnetic structure of Sr$_{2}$CuO$_{3}$.