The Effects of Molecular Orientation on the Electronic Structure of the Solid Fullerites

1994 ◽  
Vol 349 ◽  
Author(s):  
Bing-Lin Gu ◽  
Yutaka Maruyama ◽  
Jing-Zhi Yu ◽  
Kaoru Ohno ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Electronic Structure ◽  
Molecular Orientation ◽  
Local Density ◽  
Structure Calculation ◽  
Band Structure Calculation ◽  
Full Potential ◽  
Density Approximation ◽  
Self Consistent ◽  
Homo And Lumo ◽  
Photoemission Data

ABSTRACTThe effects of C60 molecular orientation and rotation on the electronic structure of fcc C60 solid have been investigated by performing a band structure calculation with self-consistent mixed-basis all electron and full-potential approach within local density approximation. We present an angle-dependent density of states of HOMO and LUMO bands, which should be compared to the angle-resolved photoemission data.

FIRST-PRINCIPLES STUDIES ON THE ELECTRONIC STRUCTURE OF BaCuSi2O6

2010 ◽  
Vol 24 (14) ◽  
pp. 2205-2210
Author(s):  
T. JEONG
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Structure Calculation ◽  
Band Structure Calculation ◽  
Density Approximation ◽  
Structure And Properties ◽  
Functional Theory ◽  
The Density Functional Theory

The electronic properties of BaCuSi 2 O 6 are studied by band structure calculation based on the density functional theory within local density approximation. We find that the electronic structure and properties are dominated by the layered character of the crystal structure arising from the in plane Cu 3d and O 2p electron interactions.

Electronic Structure of Doped Buckminsterfullerene

1992 ◽  
Vol 270 ◽  
Author(s):  
Arne RosÉn ◽  
Daniel Östling
Keyword(s):  
Electronic Structure ◽  
Local Density Approximation ◽  
Local Density ◽  
Molecular Cluster ◽  
Density Approximation ◽  
Doped Semiconductors ◽  
Cluster Calculations ◽  
Donor And Acceptor ◽  
Homo And Lumo ◽  
Occupied Level

ABSTRACTMolecular cluster calculations within the local density approximation have been performed in a study of the electronic structure of the C60 molecule - “Buckminsterfullerene” doped with K, B and N. Calculations for the KC60 molecule, with the K atom located at the centre of the cage as well as at different positions inside or outside the cage, show how the valence 4s electron is transferred to the LUMO state of the bare C60 molecule. Doping with a B or N atom located at the centre of the cage creates a molecule with a partly occupied level of 2p character in the HOMO and LUMO gap, similar to donor and acceptor levels in the band gap of traditionally doped semiconductors. Doping by substitution of one or two of the carbon atoms in the cage with X = B or N, as modelled with the C59 X1 or C58X2 clusters, gives a different structure with a splitting of the HOMO and LUMO levels in the pure C60 molecule and with the creation of acceptor and donor levels with the substitution of B and N, respectively.

scholarly journals Electronic structure and optical properties of (BeTe)n/(ZnSe)m superlattices

2016 ◽  
Vol 34 (1) ◽  
pp. 115-125 ◽  
Author(s):  
M. Caid ◽  
H. Rached ◽  
D. Rached ◽  
R. Khenata ◽  
S. Bin Omran ◽  
...  
Keyword(s):  
Refractive Index ◽  
Optical Properties ◽  
Electronic Structure ◽  
Ground State ◽  
Optical Constants ◽  
Local Density ◽  
Band Gaps ◽  
Full Potential ◽  
Density Approximation ◽  
Binary Compounds

AbstractThe structural, electronic and optical properties of (BeTe)n/(ZnSe)m superlattices have been computationally evaluated for different configurations with m = n and m≠n using the full-potential linear muffin-tin method. The exchange and correlation potentials are treated by the local density approximation (LDA). The ground state properties of (BeTe)n/(ZnSe)m binary compounds are determined and compared with the available data. It is found that the superlattice band gaps vary depending on the layers used. The optical constants, including the dielectric function ε(ω), the refractive index n(ω) and the refractivity R(ω), are calculated for radiation energies up to 35 eV.

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