Crystallographic input data for (001)-, (110)- and (111)-oriented superlattices

2012 ◽  
Vol 68 (4) ◽  
pp. 378-388 ◽  
Author(s):  
Z Touaa ◽  
Nadir Sekkal
Keyword(s):  
Electronic Structures ◽  
Density Functional ◽  
Input Data ◽  
Local Density ◽  
Full Potential ◽  
First Principle ◽  
Functional Approximation ◽  
Local Density Functional ◽  
General Aspects ◽  
Linear Muffin Tin Orbital

General aspects concerned with (001)-, (110)- and (111)-oriented superlattices (SLs) have been investigated. In particular, the symmetry of these systems have been derived and given in detail. As a test, the obtained data have been utilized to calculate electronic structures and gaps of a standard GaAs/AlAs system using an accurate version of the first principle full potential linear muffin-tin orbital (FPLMTO) method based on a local-density functional approximation (LDA).

Theory for New Carbon-Based Materials

1992 ◽  
Vol 270 ◽  
Author(s):  
D.W. Brenner ◽  
R.C. Mowrey ◽  
J. W. Mintmire ◽  
J.A. Harrison ◽  
D.H. Robertson ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structures ◽  
Strain Energy ◽  
Density Functional ◽  
Local Density ◽  
Photoelectron Spectra ◽  
Cluster Calculations ◽  
Local Density Functional ◽  
Dynamics Simulations ◽  
Cohesive Energies

ABSTRACTWe review results of our local-density-functional-based cluster calculations and molecular dynamics simulations of fullerenes and related structures. These include predictions of cohesive energies, electronic structures, and photoelectron spectra for a number of pure and chemically substituted fullerenes, studies of the resilience of C60 under severe compression and during surface collisions, simulations of the trapping of Hein the interior of C60, predictions of the strain energy, electronic and elastic properties of graphitic tubules, and simulations of the folding and curling of graphitic ribbons.

ELECTRONIC STRUCTURES OF HEAVY-METAL CLUSTERS

1996 ◽  
Vol 03 (01) ◽  
pp. 335-340
Author(s):  
Y. ISHII ◽  
N. WATARI ◽  
S. OHNISHI
Keyword(s):  
Shell Model ◽  
Electronic Structures ◽  
Density Functional ◽  
Local Density ◽  
Model Description ◽  
First Principle ◽  
Electronic Shell ◽  
Hexagonal Close Packed ◽  
The Stability ◽  
Doubly Charged

The electronic structures of small Hg and Pb clusters are studied by the first-principle calculations within the local density-functional approximation. It is found that the stable structure of Hg19 cluster is not polyicosahedral but hexagonal close-packed although the bonding nature is still atom-like with no significant sp-hybridization. The stability of a doubly charged Pb cluster is discussed in connection with the electronic shell-model description. We conclude that the stability of Pb clusters is determined by complicated correlation between the atomic and electronic structures, and the electronic shell model cannot be applied straightforwardly.

ELECTRONIC STRUCTURES OF ENDOHEDRAL Sr@C60, Ba@C60, Fe@C60 and Mn@C60

1999 ◽  
Vol 13 (03n04) ◽  
pp. 97-101 ◽  
Author(s):  
JING LU ◽  
LIXIN GE ◽  
XINWEI ZHANG ◽  
XIANGENG ZHAO
Keyword(s):  
Electronic Structures ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Local Density ◽  
Ionization Potentials ◽  
Electron Affinities ◽  
Oxidation Number ◽  
Endohedral Fullerenes ◽  
Valence Electrons ◽  
Local Density Functional

Discrete-variational local density functional calculations on endoheral Sr @ C 60, Ba @ C 60, Fe @ C 60 and Mn @ C 60 are performed. The Sr (5s2) and Ba (6s2) atoms denote their two s valence electrons to the C 60 cage, described as [Formula: see text] and [Formula: see text]. The Fe (3d64s2) and Mn (3d54s2) atom are in only +1 valence, rather small oxidation number. The electron affinities and ionization potentials of the four endohedral fullerenes are given.

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