2楼:Originally posted by飞行鸟at 2014-03-20 12:09:05 计算band gap 不是在energy 下嘛？可以...
Simulations and experimental results of ultrathin layers of the model perovskite CaTiO3 prove its suitability for integration as a novel dielectric in industrial applications due to an excellent compromise between band gap and permittivity. The computational approach relies on density functional theory in...
Band structure of FeBO3: Implications for tailoring the band gap of nanoparticles. The predicted band structure, in particular, the shapes of the valence and conduction band edges, provides great insights into tailoring the optical band gap of FeBO3 nanoparticles: for the particle size close to ...
Comparative study of the band structure of CaTiO3, SrTiO3 and BaTiO3 of the tetragonal phase of BaTiO3) have been also studied with the ultimate goal of analysing their different nature which is a manifestation of the ... FDC Patricia 被引量: 0发表: 2019年 Dual Band Resonance in Tetragona...
The relaxation behavior and the result of ultraviolet photoemission spectroscopy observed can be interpreted based on experimental and theoretical results available in the literatures for localized states in the band gap of SrTiO3 or (Ba,Sr)TiO3 [4], [5], [6], [7], [8], [9], [10], ...
ZnO is a prototypical transition-metal oxide with a band gap of 3.4 eV experimentally. However, its LDA band gap is only 0.66 eV. There are controversies for whether the GW can reproduce the experimental band gap42,43. The typical hybrid functional also gives a too small band gap ...
The band gap values of SrTiO3, TiO2, CaTiO3, and BaTiO3 are 1.68 eV, 2.27 eV, 2.08 eV, and 1.8 eV, respectively, as shown in Fig. 3 by the calculation of the band gap by VASP. From the calculated results, all four samples possess a narrow band gap and can be used...
f Electronic band structures of LCO and LTO. EF, Fermi level; Δeff, charge-transfer gap; Ueff, Mott–Hubbard gap. g The final equilibrium state wherein the ΔEF can be removed by charge transfer from Ti to Co. ΔΦ, electrostatic potential drop. Full size image In this work, we ...
计算CaTiO3的band gap ,使用DFT+U对计算结果一点影响也没有 MS5.0 CASTEP ,同时也做了其他测试,比如pure Ti体系,DFT+U也对计算的band gap 一点没作用,真心崩溃啦~看到论坛内高手们都做了DFT+U,也有一定改进呀。 CaTiO3 LDA+U.jpg CaTiO3 LDA+U-2.jpg CaTiO3 LDA+U-3.jpg CaTiO3 LDA+U-4.jpg...
Band-gap engineering in Lu_3Al_5Oi_2:Pr by Sc~(3+) or In~(3+) substitution Pr~(3+)-doped Lu_(3-x)Sc_xAl_5O_(12) and Lu_(3-x)I G Ren,G Zhang,Y Wu - 《Journal of Luminescence An Interdisciplinary Journal of Research on Excited State Processes in Condensed Matter》...