由於Al2O3有sp2混合轨道(hybrid orbitals),所以s和p轨道皆被键结电子所充满;此代表有最高的价带(Valence Band)能阶。所… ssttpro.acesuppliers.com|基于11个网页 3. 混成轨域 混成轨域(Hybrid Orbitals) 所谓混成轨域,即为二种或二种以上的原子轨域混合,所产生的新轨域。混成轨域的形状和方向性行(di...
(band/Mott-Hubbard/charge-transfer insulators and metals), magnetic orderings, structural distortions (cooperative Jahn-Teller-type instabilities), as well as by the strong competition between localization/delocalization effects associated with the gradual filling of the t2g and eg orbitals, symbolize a...
Figure 4(b) plots the squared wave function of the neutral CO defect level. One can see that the squared wave function is localized around C atom, consistent with the deep level feature. The neutral defect state has p orbitals of C and O, s orbitals and d orbitals of Ag contribute prim...
There are a number of BPVEs closely related to the shift current. Photocurrents can be generated in the bulk when scattering sites or absorption centres possess some amount of asymmetry.4–6Such processes rely on the generation of an asymmetric distribution of nonthermalised carriers, in contrast...
Polymers with direct exchange interaction between orthogonal π-orbitals The theoretical models of narrow-band high-spin systems and those experimentally investigated so far are mainly polyconjugated π-electron systems for whic... TS Karabunarliev - 《Synthetic Metals》 被引量: 60发表: 1991年 ...
The progress made by the scientific community in emerging photovoltaic technologies over the past two decades has been outstanding. Numerous methods have been developed for the preparation of hybrid organic–inorganic perovskite solar cells. The power conversion efficiency has been up to 14% by a one...
For the systems considered in this work, all-electron calculations were performed using a periodic ab initio code, which uses Gaussian localized basis set functions for the expansion of Bloch orbitals by linear combinations of atomic orbitals.
This large crystal-field splitting associated with the large magnetic moment found in the G-type antiferromagnetic state suggests that LaTiO3 has an induced orbital order, which is confirmed by the visualization of the highest occupied orbitals. These results strongly indicate that HSEO6 is capable ...
Our optical absorption plot has correctly identified the type of the glass B2O3 structure. The absorption plot also shows the interband indirect transitions from the valance O 2p(1) to conduction B 2p(4) orbitals. We have also included the elastic constants and phonon dispersions to test the ...
The progress made by the scientific community in emerging photovoltaic technologies over the past two decades has been outstanding. Numerous methods have been developed for the preparation of hybrid organic–inorganic perovskite solar cells. The power conversion efficiency has been up to 14% by a one...