The possible B2CN crystal structures with hexagonal and heterodiamond structures were studied by first principles calculation.
采用第一性原理研究了B2CN晶体可能的六方结构和异质金刚石结构;
Based on the density functional theory, the first principles calculation was performed to investigate the bulk, surface copper and the diffusion in the copper thin film.
本文应用基于密度泛函理论的第一性原理赝势法,较系统地研究了铜体相和表面相,以及锂离子在铜薄膜中的扩散行为。
The discussion was made about the above phenomenon based on related results derived from the first-principles calculation.
结合第一原理计算的相应结果,对上述现象进行讨论。
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