Natural OrbitalsDensity MatrixRydberg StatesUnder certain circumstance, natural orbitals of excited states have quite unusual hybrid behavior, which is drastically different from that of the familiar cononical orbitals, and gives ambiguous results for the one-electron properties. We show that a simple ...
Wide-bandgap organic–inorganic hybrid and all-inorganic perovskite solar cells and their application in all-perovskite tandem solar cells. Energy Environ. Sci. 14, 5723–5759 (2021). Google Scholar Tian, X., Stranks, S. D. & You, F. Life cycle energy use and environmental implications ...
Chen Hybrid weyl semimetal Phys. Rev. B, 94 (2016), p. 121105 CrossrefView in ScopusGoogle Scholar [57] Y.J. Wu, H.W. Li, H. Jiang, X.C. Xie Global phase diagram of disordered type-II Weyl semimetals Phys. Rev. B, 96 (2017) Google Scholar [58] M.P. Zhang, Z. Yang, G...
et al. Maximally localized Wannier functions in LaMnO3 within PBE þ U, hybrid functionals and partially self-consistent GW: an efficient route to construct ab initio tight-binding parameters for eg perovskites. J. Phys. Condens. Mat. 24, 235602 (2012). 63. Xia, Y. et al. Observation ...
It is well known that GGA-PBE underestimates the band gap of semiconducting materials and we used hybrid potential TB-mBJ to predict more accurate band gap of the studied compound. Since the optical properties directly related with the band structure (band gap), we present optical properties ...
Scientific community’s deep interest in porphyrin- and graphene-based hybrid materials is reflected in a number of reports16,18,19,20,21,22,23,24,25. Up to now, several groups have reported on improved photocatalytic activity of porphyrin/graphene nanohybrids toward pollutant photodegradation22,23...
Reexamination of the calculation of two-center, two-electron integrals over Slater-type orbitals. I. Coulomb and hybrid integrals A formulation previously presented by the authors for coulomb integrals was generalized to other two-center integrals, except exchange integral. Within thi... M Lesiuk,R...
The EHF wavefunction is analysed in terms of a CI expansion using the EHF natural orbitals and reasons for the discrepancies are investigated. 展开 关键词: petrofabric analysis sulfides scanning electron microscopy electron channeling DOI: 10.1039/f29807601655 被引量: 9 年份: 1980 ...
[ZnSb] sublattice mainly occupy the orbitals around the Sb atoms. More importantly, we find that the charge transfer in SrAgSb (1.370 e) is slightly larger than that in SrCuSb (1.345 e) but it becomes much smaller in Sr2ZnSb2(1.283 e). The experimental XPS spectra in Fig.4jclearly ...
and better tolerance of noise. In such complementary circuits, it is often desirable to have the mobility and the on/off ratio of an n-channel device similar in magnitude to the mobility and the on/off ratio of a p-channel device. Hybrid complementary circuits using an organic p-type semic...