Towards organic polymers with very small intrinsic band gaps. I. Electronic structure of polyisothianaphthene and derivatives

1986 ◽  
Vol 85 (8) ◽  
pp. 4673-4678 ◽  
Author(s):  
J. L. Brédas ◽  
A. J. Heeger ◽  
F. Wudl
Keyword(s):  
Electronic Structure ◽  
Band Gaps ◽  
Organic Polymers

Ab initio study of the electronic structure and band gaps of Eu-doped LaSi3N5 phosphors: A role of oxygen atom

2015 ◽  
Vol 35 (12) ◽  
pp. 3249-3253 ◽  
Author(s):  
Ismail A.M. Ibrahim ◽  
Zoltán Lenčéš ◽  
Lubomir Benco ◽  
Pavol Šajgalík
Keyword(s):  
Electronic Structure ◽  
Oxygen Atom ◽  
Ab Initio ◽  
Band Gaps ◽  
Ab Initio Study

Regulatory band gap of vacancy at the B sites in CH3NH3Pb1−xI3 perovskite

2016 ◽  
Vol 30 (23) ◽  
pp. 1650294 ◽  
Author(s):  
D. H. Ji ◽  
X. J. Xiao ◽  
C. M. Zhang ◽  
X. L. Li ◽  
M. Z. Hu ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Band Gap ◽  
Cell Volume ◽  
Large Degree ◽  
Band Gaps ◽  
Absorption Peak ◽  
Additional Absorption ◽  
Cubic Structure

The structure, electronic structure, states density and optics properties of the orthorhombic CH3NH3Pb[Formula: see text]I3 perovskite with vacancy at the B sites are calculated by the CASTEP program. The calculated results indicate that the cell volume shrinks with the content of vacancy at the B sites increasing, and the structure has the large degree of distortion from the cubic structure. The band gaps are 1.656, 1.750, 3.077, 3.256 and 4.76 eV, corresponding to [Formula: see text], 0.25, 0.50, 0.75 and 1.00, respectively. As an application, the additional absorption peak can be obtained by CH3NH3Pb[Formula: see text]I3 perovskite doped vacancy at the B sites.

The electronic structure and superexchange interactions in transition-metal compounds

1987 ◽  
Vol 65 (10) ◽  
pp. 1262-1271 ◽  
Author(s):  
J. Zaanen ◽  
G. A. Sawatzky
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Transition Metal ◽  
Theoretical Calculations ◽  
Transition Metal Compounds ◽  
Band Gaps ◽  
Transfer Energy ◽  
Metal Compounds ◽  
Comparison With Experiment ◽  
Charge Transfer Energy

In this paper, we discuss the electronic structure of transition-metal compounds in light of a new theoretical approach using an Anderson impurity Hamiltonian. We arrive at conclusions concerning the magnitude of parameters such as the d–d Coulomb interaction (U) and the charge-transfer energy (Δ) for the transition-metal monoxides, based on theoretical calculations of the band gaps, the optical spectra, photoelectron and inverse-photoelectron spectral shapes, and comparison with experiment. We find that both Δ and U are large but comparable in magnitude.We discuss the implications for superexchange interactions and show that the observed trends in the Néel temperatures are now well described, whereas the traditional Anderson approach gave a qualitatively different trend.

scholarly journals Band gaps and electronic structure of transition-metal compounds

1985 ◽  
Vol 55 (4) ◽  
pp. 418-421 ◽  
Author(s):  
J. Zaanen ◽  
G. A. Sawatzky ◽  
J. W. Allen
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Transition Metal Compounds ◽  
Band Gaps ◽  
Metal Compounds
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