1) unicity principle
单一性原理
2) first-principles
第一性原理
1.
First-principles Calculation of AlN Electronic Structure by Doping with Mg and Zn;
Mg、Zn掺杂AlN电子结构的第一性原理计算
2.
First-principles study of elastic properties and stacking fault energies of ZrCr_2 Laves phase;
ZrCr_2 Laves相弹性性质和堆垛层错能的第一性原理计算
3.
Studying basic physical properties of TiAl alloy by first-principles;
TiAl合金基本物性的第一性原理研究
3) First-principle
第一性原理
1.
The first-principle study on the structures and stabilities of LiNiO_2 and its doping compounds;
LiNiO_2及掺杂化合物的结构与稳定性的第一性原理研究
2.
The electronic structure and optical properties of Co and Mn codoped ZnO from first-principle study;
Co和Mn共掺杂ZnO电子结构和光学性质的第一性原理研究
3.
First-principles Calculation of CuInSe_2 Electronic Structure by Doping with Na
Na掺杂CuInSe_2电子结构的第一性原理研究
4) first principle
第一性原理
1.
Phonon dispersion relations and thermodynamic properties of magnesium aluminium spinel:A first principle study;
镁铝尖晶石声子色散关系及热力学性质的第一性原理研究
2.
Research progress in first principle calculation of Li-ion battery cathode material
锂离子电池正极材料第一性原理计算研究进展
3.
Investigations on Li-Al-N-H complex for hydrogen storage by first principle
Li-Al-N-H系络合物贮氢反应的第一性原理研究
5) the first principle
第一性原理
1.
Study on the F′ color center adsorption spectrum of anatase with high concentration of oxygen vacancy using the first principle
锐钛矿高氧空位浓度F′色心吸收光谱的第一性原理研究
2.
The geometry structure, harmonic frequency and total energy of all species have been calculated and studied by the first principle, and the calculated results show that CUO and (η2-C2)UO2 are the stable products in the primary and secondary reaction.
在有关实验结果的基础上提出了U原子和CO分子的各种可能反应通道,然后采用第一性原理对反应通道上的各物种的几何构型、谐振频率以及总能量进行了计算和研究,计算结果表明,初级和次级反应的稳定产物分别为CUO和(η2-C2)UO2。
3.
The calculations for the cohesion energy curves corresponding to three kinds of deformation processes are performed by meas of the first principle.
利用第一性原理计算了立方系TiN晶体的弹性系数矩阵。
6) first principles
第一性原理
1.
Band structure of strained Si/(111)Si_(1-x)Ge_x:a first principles investigation;
第一性原理研究应变Si/(111)Si_(1-x)Ge_x能带结构
2.
The electronic structure and mechanical property of alpha Al_2O_3 by first principles calculation
第一性原理计算α-Al_2O_3电子结构及力学性能
3.
Structural,elastic and electronic properties of L1_2 aluminum phases from first principles calculation
L1_2型铝合金的结构、弹性和电子性质的第一性原理研究
补充资料：单一
1.只有一种;单纯。
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