On the need for computing derivatives of energy bands in band structure caclulations

1972 ◽  
Vol 14 (4) ◽  
pp. 485-488 ◽  
Author(s):  
J.-M. André ◽  
J. Delhalle ◽  
G. Kapsomenos ◽  
G. Leroy
Keyword(s):  
Band Structure ◽  
Energy Bands ◽  
Derivatives Of

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

Electron Momentum Density In Europium Using A 137Cs Compton Spectrometer

2005 ◽  
Vol 60 (7) ◽  
pp. 512-516
Author(s):  
Babu Lal Ahuja ◽  
Harsh Malhotra ◽  
Sonal Mathur
Keyword(s):  
Experimental Data ◽  
Band Structure ◽  
Gamma Rays ◽  
Free Electron ◽  
Cohesive Energy ◽  
Momentum Density ◽  
Compton Profile ◽  
Electron Momentum ◽  
Electron Models ◽  
Derivatives Of

The isotropic Compton profile of europium, the most reactive lanthanide, has been measured at a resolution of 0.40 a.u. using 661.65 keV gamma-rays. In the absence of a band structure-based Compton profile, the experimental data are compared with renormalised-free-atom (RFA) and free electron models. It is seen that the RFA model with e−-e− correlation agrees better with the experiment than the free electron models. The first derivatives of the Compton profiles show the hybridization effects of s-, p-, d-, f-electrons. From our RFA data we have also computed the cohesive energy of europium. PACS: 13.60.F, 71.15.Nc, 78.70. -g, 78.70.Ck

Comparative density functional theory–density functional tight binding study of fullerene derivatives: effects due to fullerene size, addends, and crystallinity on band structure, charge transport and optical properties

2017 ◽  
Vol 19 (41) ◽  
pp. 28330-28343 ◽  
Author(s):  
Amrita Pal ◽  
Lai Kai Wen ◽  
Chia Yao Jun ◽  
Il Jeon ◽  
Yutaka Matsuo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Solid State ◽  
Band Structure ◽  
Charge Transport ◽  
Density Functional ◽  
Tight Binding ◽  
Functional Theory ◽  
Fullerene Derivatives ◽  
Derivatives Of

Comparative DFT–DFTB study of multiple derivatives of C60 and C70 with different addends, in molecular and solid state.

Elementary energy bands in the band structure of the narrow-band-gap semiconductor CdSb

2004 ◽  
Vol 70 (23) ◽  
Author(s):  
D. M. Bercha ◽  
I. V. Slipukhina ◽  
M. Sznajder ◽  
K. Z. Rushchanskii
Keyword(s):  
Band Structure ◽  
Band Gap ◽  
Narrow Band ◽  
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

Optical Properties of Ordered Ge-Si Atomic-Layer Superlattices

1987 ◽  
Vol 91 ◽  
Author(s):  
T. P. Pearsall ◽  
J. Bevk ◽  
J. C. Bean ◽  
J. M. Bonar ◽  
J. P. Mannaerts
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Atomic Layer ◽  
Electronic Energy ◽  
Optical Transitions ◽  
Energy Bands ◽  
Si Substrates ◽  
Superlattice Structure ◽  
Random Alloy ◽  
Electronic Energy Bands

ABSTRACTA systematic study of the band-to-band optical transitions in commensurate strainedlayer superlattices of Ge and Si grown on (001) Si substrates show the presence of new electronic energy bands. Our measurements suggest that superlattice structure on the same scale as the unit cell results in a band structure significantly different from that of a random alloy.

Low Energy K-Dependent Electronic Structure of the Layered Magnetoresistive Oxide La1.2Sr1.8Mn2O7

1997 ◽  
Vol 494 ◽  
Author(s):  
T. Saitoh ◽  
D. S. Dessau ◽  
C.-H. Park ◽  
Z.-X. Shen ◽  
P. Villella ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Current System ◽  
Coupling Model ◽  
Local Spin Density Approximation ◽  
Energy Bands ◽  
Strong Electron ◽  
Colossal Magnetoresistive ◽  
Band Structure Calculations ◽  
Structure Calculations

ABSTRACTWe have studied the fc-dependent electronic structure of the layered colossal magnetoresistive manganite La1.2Sr1.8Mn2O7 using high-resolution angle-resolved photoemission spectroscopy. We found dispersive energy bands as a function of the crystal momentum k near the Fermi level (EF). We have also performed local spin density approximation (LSDA)+U band-structure calculations on the current system. The overall experimental dispersion relation is basically in agreement with the band-structure calculations yet close to EF there is a significant deviation from the predicted dispersions. Instead of clear Fermi-surface (FS) crossings, we observe a depression of the features as the FS is approached as if there is a “pseudo” gap in the excitation spectrum. The pseudogap continuously opens with temperature and does not show further significant opening above Tc, corresponding to the metal-insulator transition. Those unusual aspects of the spectra has been discussed from the viewpoint of the strong electron-lattice coupling model.

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