小中大【转载】【求助】为何Cu2O的001是消光的?
Cu2O是simple cubic lattice,可是用singlecrystal模拟出来的001是消光的。我算了一下001的结构因子,结果却不等于零,不知道是软件出错还是我计算出错,在这里向大家请教。
Cu的coordinates是(0.25,0.25,0.25)(0.75,0.75,0.25)(0.25,0.75,0.75)(0.75,0.25,0.75)
O的coordinates是(0,0,0)(0.5,0.5,0.5)
由此计算所得F=f(Cu)-f(O)