从理论上得到材料的 能带结构 ( energy band structure )以及 相关的费米面、能态密度和电子云的分布等，需要大量的数 值计算。借助计算机已经变得可行。
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surface energy band structure 表面能带结构
electronic energy band structure 能带结构
Energy Band Structure Calculation 晶体电子结构量子力学计算
The results show that ATCNTs' energy band structure is relation to torus diameter.
结果表明扶手型碳纳米管环的能谱结构与环的直径有关。
In common use organic light-emitting materials and their energy band structure expression method are described.
随后介绍了常用的有机发光材料与其能带结构和发光机制。
The mechanism of pyrogallic acid depressing sulphide minerals has been discussed by means of HMO calculation, interaction energy and energy band structure.
通过量子化学计算、亲固能计算以及能带结构分析等方法探讨了焦性没食子酸对硫化矿物的抑制机理。
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