Energy band structure of Cd3P2 for real D4h15 symmetry I. Energy bands

1979 ◽  
Vol 92 (2) ◽  
pp. 379-387 ◽  
Author(s):  
P. Plenkiewicz ◽  
B. Dowgiałło-Plenkiewicz
Keyword(s):  
Band Structure ◽  
Energy Band ◽  
Energy Band Structure ◽  
Energy Bands

The electronic band structure of polydiacetylenes with second- and third-neighbor hopping interaction

2001 ◽  
Vol 79 (4) ◽  
pp. 749-756
Author(s):  
H F Hu ◽  
Y B Li ◽  
K L Yao
Keyword(s):  
Band Structure ◽  
Energy Band ◽  
Energy Gap ◽  
Electronic Band Structure ◽  
Energy Band Structure ◽  
Interaction Parameters ◽  
Energy Bands ◽  
Electronic Band

We have studied the energy band structure of polydiacetylenes (PDAs) using the extensional Hückel Hamiltonian that includes the nonnearest-neighbor hopping interactions. The results show that with increase in the nonnearest-neighbor hopping interaction parameters ρ1 and ρ2, (i) the energy band symmetry is broken and the energy gap 2Δ has changed, (ii) the locations and the widths of energy bands have changed and their shifts depend mainly on ρ1 (next-neighbor hopping interactions), and (iii) the energy gap 2Δ depends mainly on ρ2 (third-neighbor hopping interactions), the effects of the nonnearest-neighbor hopping interaction on the band structure are discussed. PACS No.: 31.15Ct

EFFECTS OF NEXT-NEAREST-NEIGHBOR HOPPING INTERACTION ON THE STRUCTURE OF ELECTRONIC ENERGY BANDS OF POLYDIACETYLENES

1996 ◽  
Vol 10 (19) ◽  
pp. 931-937 ◽  
Author(s):  
H.F. HU ◽  
K.L. YAO
Keyword(s):  
Band Structure ◽  
Electronic State ◽  
Energy Band ◽  
Nearest Neighbor ◽  
Energy Gap ◽  
Electronic Energy ◽  
Energy Band Structure ◽  
Energy Bands ◽  
Extensional Model ◽  
Electronic Energy Bands

Starting from the extensional model Hückel Hamiltonian containing the next-neighbor hopping interactions, the energy band structure and their variation have been studied for polydiacetylenes (PDA’s). With the increase of the next-neighbor hopping interaction parameter ρ the results show that: (1) the electronic state symmetry is broken, (2) the locations and the widths of energy bands have been changed, and (3) the energy gap becomes narrower and the total bandwidth broader. Finally, the effect of the nextneighbor hopping interactions on the band-structure is discussed.

Study on the Energy Band Structure of La Doped ZnO

2011 ◽  
Vol 233-235 ◽  
pp. 2119-2124
Author(s):  
Xiao Qing Liu ◽  
Rui Fang Zhang ◽  
Yi Guo Su ◽  
Xiao Jing Wang
Keyword(s):  
Band Structure ◽  
Conduction Band ◽  
Energy Band ◽  
Density Functional ◽  
Energy Band Structure ◽  
Partial Density ◽  
Energy Bands ◽  
Doped Zno ◽  
Zno Crystal ◽  
La Doped

The energy bands of La -doped ZnO were studied systematically by the density functional theory (DFT). Based on the data of the band structure, DOS (Density of State) and PDOS( Partial Density of States), atomic populations and net charge, the influence on the energy band structure of the macrostructure of ZnO and La-doped ZnO was investigated. The results showed that the free electrons were produced by the doping of La on (or in) ZnO crystal. The Fermi energy was shifted up to the conduction band, making the ZnO particles having the characters of degenerated semiconductor. The excitation from impurity states to the conduction band may account for the blue shift of the absorption edge in the model of La-doped ZnO. Comparison with the different models of the La doped/loaded on the ZnO surface, La atoms loaded on the surface of ZnO and La atoms replaced of Zn atoms on the ZnO surface, the shift to the lower energy location were found after La doping/loading. The more shift and the large band gap was found for the model of La doped on the Zn position in the ZnO crystal.

Energy Band Structure of Germanium

1967 ◽  
Vol 22 (2) ◽  
pp. 491-497 ◽  
Author(s):  
D. J. Morgan ◽  
J. A. Galloway
Keyword(s):  
Band Structure ◽  
Energy Band ◽  
Energy Band Structure

The Energy Band Structure of Polyacene with Soliton Excitation

1997 ◽  
Vol 11 (11) ◽  
pp. 477-483 ◽  
Author(s):  
Z. J. Li ◽  
H. B. Xu ◽  
K. L. Yao
Keyword(s):  
Band Structure ◽  
Charge Density ◽  
Energy Band ◽  
Energy Gap ◽  
Electronic States ◽  
Energy Band Structure ◽  
Energy Spectra ◽  
Energy Band Gap ◽  
The One ◽  
Soliton Excitation

Starting from the extensional Su–Schrieffer–Heeger model taking into account the effects of interchain coupling, we have studied the energy spectra and electronic states of soliton excitation in polyacene. The dimerized displacement u0 is found to be similar to the case of trans-polyacetylene, and equals to 0.04 Å. The energy-band gap is 0.38 eV, in agreement with the results derived by other authors. Two new bound electronic states have been found in the conduction band and in the valence band, which is different from the one of trans-polyacetylene. There exists two degenerate soliton states in the center of energy gap. Furthermore, the distribution of charge density and spin density have been discussed in detail.

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