1) 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。
2) 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。
3) 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。
4) Plane Wave Pseudo-potention
赝势平面波方法(PWP)
5) pseudo-potential plane-wave method
平面波赝势法
6) pseudopotential plane wave
赝势平面波
1.
The lithiation/delithiation mechanism of AlSb with zinc-blende structure was investigated by the first-principles pseudopotential plane wave method.
利用第一原理赝势平面波计算方法研究具有闪锌矿结构AlSb的嵌脱锂机理。
补充资料：平面波
平面波
物理学术语。波阵面为垂直于波传播方向平面的波。波阵面或波前是指行波在同一时刻相位相同各点的轨迹。无限大平面活塞的声源辐射出平面波。理想的平面波的波阵面上各点相位与振幅都相等。平面活塞式超声换能器的发射声场中的近场长度范围，也是平面波场。
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