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。
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；
It was performed by adopting the first-principles calculation of plane wave ultra-soft pseudo-potential technology of based upon the Density Function Theory (DFT).
所有计算都是基于密度泛函理论(DFT)框架下的第一原理平面波超软赝势方法。
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。
Warking principles, calculation of driving power and matters needing attention in designing of tumbling barrel are described.
介绍了滚筒清理机的工作原理、驱动功率的计算及其他设计注意事项。
Warking principles, calculation of driving power and matters needing attention in designing of tumbling barrel are described.
介绍了滚筒清理机的工作原理、驱动功率的计算及其他设计注意事项。
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