1) 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
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-principles
第一原理
1.
First-principles Calculation for Site Substitution of 4d Transition Metal Elements in L1_0-TiAl Intermetallic Compound;
4d过渡金属在L1_0-TiAl中占位的第一原理研究
2.
First-principles Density-functional Study of the Field Emission Properties of Carbon Nanotubes;
碳纳米管场发射性质的第一原理研究
3.
First-principles Inverstigation on the Interfaces for Nanomultilayers Ti/TiN, TiN/CrN, and TiN(NbN)/SiNx;
Ti/TiN、TiN/CrN和TiN（NbN）/SiNx纳米多层膜界面第一原理研究
4) First principles
第一原理
1.
Calculations of lattice stabilities of elemental Mg from electronic structures in first principles;
金属Mg晶格稳定性的第一原理电子结构计算
2.
Several Catalytic Processes on Precious Metal Surface: A First Principles Study
贵金属表面若干催化过程的第一原理研究
3.
Employing the first principles discrete variational method(DVM),the electronic structures of LaNi_5 hydrogen storage alloys with Ni replaced by common element M(M=Al or Si) were investigated.
采用第一原理离散变分法(DVM)研究了常用元素Al和Si掺杂对稀土系贮氢合金LaNi5电子结构的影响,在计算结果的基础上进一步探讨了微观结构对合金宏观性能的影响。
5) the first-principles
第一原理
1.
In order to theoretically elucidate the relationship between properties and structure of materials, the first-principles method is applied to calculate the electronic states and gain characteristic parameters.
为了从理论上阐明材料结构与其特性的关系,应用第一原理方法计算材料的电子状态,可以获得材料的特征参数,从而能够表征、预测甚至设计材料的结构与性能。
2.
The cohesive energies E of Fe-Ni,Ni-V and Fe-Cr,Fe-V binary alloys with various lattice constants a were calculated by the first-principles.
利用第一原理(first-principles)计算二元合金Fe-Ni、Ni-V及Fe-Cr、Fe-V在不同晶格常数a下的结合能E。
6) the first-principles
第一性原理
1.
In this paper, Mg, H doped ZnO have been studied by the first-principles methods based on DFT, and the visible luminescence mechanism (green emission) have also been studied combined with experimental data.
在本论文中,主要利用基于密度泛函理论的第一性原理方法对Mg和H掺杂的ZnO的微结构和电子结构进行理论研究,并结合实验数据对氧化锌可见区发光的机制进行了研究。
2.
The band structure,density of states and Mulliken population analysis of InP are performed by the first-principles method within the local density approximation.
采用基于局域密度近似的第一性原理方法计算了InP的能带结构和电子态密度,并对InP晶体的电荷分布进行了Mulliken布局分析。
3.
The density of ground states and the magnetic properties of V-and Cr-doped zinc-blende AlP have been investigated with the first-principles plane-wave pseudopotential method within the generalized gradient approximation,based on the density functional theory.
在共轭梯度近似(GGA)下,采用基于密度泛函理论的第一性原理平面波赝势方法,对V,Cr掺杂闪锌矿AlP半导体的基态电子能态密度和磁性进行了研究。
补充资料：连续性与非连续性(见间断性与不间断性)
连续性与非连续性(见间断性与不间断性)
continuity and discontinuity
11an父ux泊g四f“山。麻以角g、.连续性与非连续性(c。nt，n琳t:nuity一)_见间断性与不间断性。and diseo红ti-
说明：补充资料仅用于学习参考，请勿用于其它任何用途。