1) first-principles calculation
第一性原理计算
1.
The division of iron s core and valence states under high pressures via first-principles calculation;
Fe在高压下第一性原理计算的芯态与价态划分
2.
The first-principles calculations were widely used in many different fields of materials science.
第一性原理计算方法已被广泛应用于材料科学的各个领域。
3.
By using the pseudopotentials and plane-wave method,first-principles calculation method based on the density-functional theory(DFT) is performed for the total energy calculations of the transition metal copper.
采用基于密度泛函理论(DFT)的平面波赝势方法的第一性原理计算,对过渡金属铜元素进行总能量计算,能量计算精度取为0。
2) first-principles calculations
第一性原理计算
1.
In the present work, we examine the ideal strength of cubic BC_2N using first-principles calculations.
文章采用第一性原理计算方法,研究立方BC2N晶体材料的理想强度。
2.
In this paper,we performed the first-principles calculations of the effects of the uniaxial pressure on electronic structures of the (6,6) single-walled carbon nanotube crystal (SWNTC).
通过第一性原理计算研究了垂直于碳纳米管轴向的单向压力对碳纳米管(6,6)晶体电子结构特性的影响。
3) first principles calculation
第一性原理计算
1.
In this thesis, traditional and novel diluted magnetic semiconductors have beenstudied using first principles calculation based on density functional theory (DFT).
本论文主要利用第一性原理计算方法研究稀磁半导体。
2.
This dissertation aims at providing some unavailable results from experiment by means of a first principles calculation.
还详细介绍了本论文所涉及的基本理论基础—第一性原理计算方法。
4) first principle calculation
第一性原理计算
1.
We report first principle calculation using plane-wave pseudopotential technique in density-functional theory to investigate the crystal structure,elastic constants,bulk modulus,band structure and optical constants of uranium.
其中,铀的晶格参数,弹性常数和体模量等与实验及其它第一性原理计算结果十分吻合。
6) first principle total-energy calculations
第一性原理总能量计算
补充资料：第一性
1.直接的﹑原始的﹑感性的。
说明：补充资料仅用于学习参考，请勿用于其它任何用途。
参考词条