firstprinciplestheory相关论文
In the present study,we apply Monte Carlo method to predict the crystal structure of Li2 Ti(BH4)5(NH3)5(abbreviated as A......
基于密度泛函理论(DFT)的第一原理方法计算了四方相和立方相中2种不同的Li7La3Zr2O12(LLZO)固体电解质材料的能带结构,晶格参数,态......
