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A brief review has been given to the results of first principle calculations on the surface structure of several perovskite ferroelectrics. 作者简单地介绍了第一性原理计算在几种常见的钙钛矿铁电材料的表面结构研究中的应用.;计算结果显示;不同材料的表面弛豫和褶皱度不完全相同
We present a unified framework for the first principles calculation of the electric potential in BCT lattice of ER fluids. The formula for electric potential was derivated. 从第一性原理出发 ,利用 Bergman方法推导出电流变材料系统固体材料和液体材料中的电势表达式 ,并通过数值计算求出在不同介电常数下 BCT结构的电势分布。
Keywords （D）KDP crystal;Circulating growth method;Raman scattering;First principle calculation;Bismuth titanate nanomaterials;Metalorganic decomposition method; KDP晶体;循环法晶体生长;拉曼散射;第一性原理计算;钛酸铋纳米材料;金属有机分解法;
In the second part of the thesis, we performed first principles calculations based on density functional theory (DFT) about Hydrogen adsorptions on different sites on Graphite(0001) at different coverage. 本论文第二部分采用基于密度泛函理论(DFT)的第一性原理方法计算了氢在石墨(0001)表面不同位置、不同覆盖度的吸附对其功函数的影响，并与实验结果比较，得到与实验结果一致的结论。
Quantum Chemistry of Solids delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. 固体的量子化学交付一主要特徵和LCAO 方法适合第一个原则定期系统的电子架构的计算的可能性的综合叙述。
first principle calculation 第一性原理计算
In this argument I'm proceeding from the first principles. 我的这一论点是对基本原理的继续阐述。
Keywords first principles calculation;n-body potential;metastability;magnetic property;surface property; 第一性原理计算;多体势;非平衡相稳定性;磁学性能;表面性能;
We do not elevate it to the dignity of a first principle. 我们不会将它提升到首要原则的高度。
Keywords B-C-N;High pressure and high temperature;First principles calculation;Ionicity;Hardness;Material design;Crystal structure; 高温高压;第一性原理计算;离子性;硬度;材料设计;晶体结构;
BAEL.-- The First Principle Spirit is a King ruling in the East, called Bael. 贝列-第一位的魔神是统治东方的君王，BAEL。
The lowest prices, quality first, service first principle of the idea. 最低的出厂价格，以质量第一，服务第一为原则理念。
Hence my translation of Mankiw's first principle of economics: Choices are bad. 因此，我对曼昆的第一个原理的解释是：选择是痛苦的。
The Company adhere to the Prudential-oriented, quality first principle. 本公司坚持以诚为本，质量第一的原则。
first principles calculation 第一原理计算
In this argument I am proceeding from first principles. 我这个论点是从最初原则发展而来的。
The first principle is that people are more likely to follow someone who is similar to them than someone who is not. 第一条原则是，人们愿意服从与自己有共同之处的人。
In the essence of these facts lie the first principles of morals. 这些事实的本质中蕴藏着道德的最基本原则。
Such a unique function of "balance" determines that balance is most qualified to be first principle of the cosmos. “平衡”这种独有的“虚实”功用，决定了它最有资格担当宇宙本原。
BAEL.-- The First Principle Spirit is a King ruling in the East， called Bael.He maketh thee to go Invisible. 第一位是统治东方的君王，他被称为Bael，具有使人隐形的能力。