The calculations were made within the DFT and DFT+U approach and the supercell approximation. The effective interaction parameter Hubbard U for mentioned compounds was determined within linear response approach in contrast to the other type of calculations which treated this factor as an adjustable ...
0.5,1.0)阳极材料氧析出反应(OER)性能的影响,并在ACS Catal.上发表了题为“Surface Termination and Composition Control of Activity of the CoxNi1-xFe2O4(001) Surface for Water Oxidation: Insights from DFT+U Calculations”的研究论文。
DFT+U calculations of crystal lattice, electronic structure, and phase stability under pressure of TiO2 polymorphs This work investigates crystal lattice, electronic structure, relative stability, and high pressure behavior of TiO2polymorphs (anatase, rutile, and columb... ME Arroyo-De Dompablo,A Mora...
In calculations below, we only use backward formula, so I omit the forward formula. Readers who are interested in this topic can derive it self as an exercise. From central difference: \begin{aligned} x^{(4)} & = \frac{x^{(2)}(h)+x^{(2)}(-h) - 2 x^{(2)}(0)}{h^2}...
For DFT + U calculations, in order to reach the ground state, the parameter U is obtained by a self-consistent procedure based on the linear-response approach. After confirmation with respect to the experimental bandgap, the calculated parameter U is 3.7 eV. We show that this value is ...
文献信息:Surface Termination and Composition Control of Activity of the CoxNi1-xFe2O4(001) Surface for Water Oxidation: Insights from DFT+U Calculations (ACS Catal., 2018, DOI: 10.1021/acscatal.8b00574)[原文链接]
All the DFT calculations were carried on the Vienna Ab initio Simulation Package (VASP) by using spin-polarized DFT with the Hubbard model (DFT+U). The projector augmented-wave method and the Perdew–Burke–Ernzerhof exchange-correlation functional were applied. For a better description of Co 3d...
them or performed constrained DFT calculations. We recently proposed instead to evaluate the U and ...
VASP态密度、能带、DFT+U实例分析教程 今天主要记录强关联电子体系+U、DOS和能带计算过程中参数的设置,相信大家在读一些计算类文献时会看到文章中计算部分有The GGA + U calculations were performed using the model proposed by Dudarev et al 这样一段话,那么我们今天来讨论一下。
So it's easy to calculate once we obtain the density after previous calculations. 4. Correlation functional The most popular correlation functional is VWN, but it has somewhat complicated form. Here we use Ceperley and Berne Alder (1925-2020). For details one can resort to R. Martin's Elec...