The formation energy, phase diagram, voltage, crystal structural parameter and density of state can be calculated using VASP software package.
利用VASP软件包可计算形成能、相图、电压和材料的晶体结构参数及态密度等。
2
The order parameter (s) of dye molecules in liquid crystal were determined, and the characteristics of negative dichroic dyes structure were discussed.
同时测定了染料分子在液晶中的有序参数，讨论了负的二色性染料结构的特点。
3
The piezoelectric property indicates that the electromechanical coupling coefficients in the different directions are much larger than the corresponding parameter of quartz crystal.