1) first principles pseudopotential method
第一性原理赝势平面波方法
2) First principles pseudopotential plane-wave method
第一原理赝势平面波方法
3) first principles and pseudopotentials method
第一性原理赝势法
4) pseudopotential plane-wave method
赝势平面波方法
1.
Using the first-principles pseudopotential plane-wave methods based on the density functional theory,the geometric and electronic structures of(NiX)Al supercells with different alloying elements X(X=Cr,Mn,Fe,Co and Cu) or different Fe contents,e.
采用第一原理赝势平面波方法,计算几种合金化元素X(X=Cr、Mn、Fe、Co和Cu)与不同Fe含量(0,3。
2.
Using the first-principle pseudopotential plane-wave method, the energy and electronic structures of Ca alloying Mg_(17)Al_(12) phase were investigated.
采用第一原理赝势平面波方法,计算了Mg17Al12相Ca合金化前后的能态与电子结构。
3.
Using first-principles pseudopotential plane-wave method,the electronic structures and bonding characteristics of L1_0-TiAl intermetallic compound alloyed by Mn or Nb is calculated.
采用第一原理赝势平面波方法计算了L10型TiA l金属间化合物中掺入Mn,Nb后的电子结构和价键结构。
5) pseudo-potential plane wave method
赝势平面波方法
1.
Using first-principles pseudo-potential plane wave method,the diffusion of Ru and Al in B2-RuAl alloy has been calculated in different situations,and scaled the chemistry reaction by using diffusion activation energy.
采用第一原理赝势平面波方法,计算B2-RuA l合金中Ru和A l在不同情况下的扩散,用扩散激活能有效地表述和研究其化学反应的难易。
2.
Using the first-principles pseudo-potential plane wave method,the diffusion activation energies of C,N and O atoms in α-Fe are calculated.
采用第一性原理赝势平面波方法计算C、N、O在α-Fe中扩散激活能。
6) plane pseudo-potential method
平面波赝势方法
1.
The electronic structures and optical properties of MoSi2 and WSi2 single crystals with the C11b structure were computed by using the plane pseudo-potential method based on the density functional theory.
应用基于密度泛函平面波赝势方法(PWP),考虑广义梯度近似(GGA)下的交换关联势,计算具有C11b型体心立方结构的MoSi2和WSi2单晶的电子态密度、能带结构、介电函数、吸收系数和折射率等电子结构及光学特性参量。
补充资料：赝造
1.伪造。
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