例如ZnO的计算,我看基本所有文献都是以优化后的晶格常数为判断标准,决定U值后在去计算带隙,可是这个带隙比实验值小很多。 而我尝试过直接不加U直接优化晶格(PBE得到晶格常数还是很准确的),然后在加U调整带隙,得到一个合适的U值。可是将这个U值 带入后重新优化晶格,晶格会发生很大的畸变。 所以,我想了解两种思路:...
This review aims to briefly outline the Hubbard-U scheme and to investigate the effect of its inclusion in standard Density Functional Theory on electronic, structural, and optical properties of ZnO wurtzite structure. To remedy the miscalculation of optimized lattice parameters determined by Local ...
最近,Parmod Kumar、L. Romaka等人分别利用WIEN2k和Elk v2.3.22中的FP-LAPW(全电势线性增强平面波)进行了相关研究,其中,交换关联势采用GGA-PBE形式,图4、5为相应的态密度和电荷密度分布等计算结果[6,7]。 图4 未注入和注入N的自旋极化ZnO超级电池的总态密度和局域态密度 图5 VCoSb锑化物中电子定位函数(Y...
A DFT plus U study of structural, electronic and optical properties of Ag- and Cu-doped ZnO Purpose The purpose of this paper is to investigate the structural, electronic and optical properties of pure zinc oxide (ZnO) and transition metal (Tm)-do... N Hamzah,MH Samat,NA Johari,... -...
(a)优化的3x3x3 Ga掺杂ZnO超晶胞,(b)能带结构,(c)态密度DOS 为了更加精确地计算实际物质体系,1986年,Becke、Perdew和Wang等人提出了广义梯度近似(Generalized Gradient Approximation,GGA),这也是目前密度泛函计算中运用最为广泛的处理方法。 GGA 处理方法是将原来的表示项改写为包含电子密度和梯度函数的泛函形式,再...
Experimental and DFT study of the degradation of 4-chlorophenol on hierarchical micro-/nanostructured oxide filmsZnO hierarchical nanostructuresElectrochemical depositionPhotocatalysis4-Chlorophenol degradationDFT modelingHierarchical ZnO nanoporous/nanowire architectures immobilized on a substrate were prepared by a ...
Furthermore, recently published works show an enhancement in the optical properties of KCl crystals when doped with ZnO [11]. In other previous works, the optical properties of KCl crystals doped with Sb2O3 nanocrystals were investigated, analyzing the doping effects of the Sb2O3 nano-...
Furthermore, recently published works show an enhancement in the optical properties of KCl crystals when doped with ZnO [11]. In other previous works, the optical properties of KCl crystals doped with Sb2O3 nanocrystals were investigated, analyzing the doping effects of the Sb2O3 nano-...
准备使用加U的方法来计算ZnO,使其带隙向3.37靠近,求助几篇经典的文献 已经有12人回复 CASTEP几何结构优化的问题 虽然收敛了 感觉不是很对 请大家帮忙找一下原因 已经有11人回复 论文大修后,提交审稿意见和修改稿后,为什么看不见回复审稿意见的文件? 已经有14人回复 SCI论文审稿结束之后,按意见修改之后,会不会再...
图4 未注入和注入N的自旋极化ZnO超级电池的总态密度和局域态密度 图5 VCoSb锑化物中电子定位函数(Y)和电荷密度(r)的分布 J.Ibáñez, T. Woźniak等人测试了不同密度泛函理论的有效性,以预测HfS2在压力下的晶格动力学性质。观察表2发现GGA-DFT恰当地描述了考虑vdW相互作用时HfS2的高压晶格动力学,而LDA-DF...