WIEN2k相关论文
Photocatalytic and Photoelectronic Properties of Anatase TiO2 Modified by Plasma Surface Treatment T
...
本文利用WIEN2k和BoltzTraP软件对AxCySi46-y(A=Ba、Pb、Eu)晶体材料进行了第一性原理计算,计算过程中分别采用两种不同的关联交换......
本文利用WIEN2k软件对TXTe3（T=Cr,Al;X=Si,Ge,Sn）的晶体材料以及单层MoS2进行第一性原理计算,分别采用两种不同的交换关联势研究它们......
Photocatalytic and Photoelectronic Properties of Anatase TiO2 Modified by Cu Ions Plasma and Its The
本文通过对荣华二采区10...
采用基于密度泛函理论线性缀加平面波方法的WIEN2k程序,计算Fe掺杂SnO2稀磁半导体的电子结构和磁性,计算中性电荷态Fe0和电荷受主......
The electronic structure, band gap and density of states of (7,7) Armchair carbon nanotube by the full potentiallin- ear......
...
The optical properties of CdBr2 were studied by first principle using the density functional theory. The dielectric func......
The optical properties of CdBr2 were studied by first principle using the density functional theory. The dielectric func......
The optical properties of SrHfO3,were studied by first principle using the density functional theory.The dielectric func......
The electronic structure, energy band structure, total density of states (DOS) and electronic density of perovskite SrTi......
