Group-theoretical analysis of the electronic structure data for molecular ions C60N± (Ih) derived from multipole expansion of the Coulomb interelectronic interactions

2003 ◽  
Vol 119 (21) ◽  
pp. 11429-11436 ◽  
Author(s):  
Boris N. Plakhutin
Keyword(s):  
Electronic Structure ◽  
Theoretical Analysis ◽  
Structure Data ◽  
Multipole Expansion ◽  
Molecular Ions ◽  
Group Theoretical Analysis

scholarly journals Phonons in Short-Period GaN/AlN Superlattices: Group-Theoretical Analysis, Ab initio Calculations, and Raman Spectra

Nanomaterials ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 286
Author(s):  
Valery Davydov ◽  
Evgenii Roginskii ◽  
Yuri Kitaev ◽  
Alexander Smirnov ◽  
Ilya Eliseyev ◽  
...  
Keyword(s):  
Theoretical Analysis ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Raman Spectra ◽  
Density Functional ◽  
Structural Characteristics ◽  
Vibrational Modes ◽  
Phonon Modes ◽  
Short Period ◽  
Group Theoretical Analysis

We report the results of experimental and theoretical studies of phonon modes in GaN/AlN superlattices (SLs) with a period of several atomic layers, grown by submonolayer digital plasma-assisted molecular-beam epitaxy, which have a great potential for use in quantum and stress engineering. Using detailed group-theoretical analysis, the genesis of the SL vibrational modes from the modes of bulk AlN and GaN crystals is established. Ab initio calculations in the framework of the density functional theory, aimed at studying the phonon states, are performed for SLs with both equal and unequal layer thicknesses. The frequencies of the vibrational modes are calculated, and atomic displacement patterns are obtained. Raman spectra are calculated and compared with the experimental ones. The results of the ab initio calculations are in good agreement with the experimental Raman spectra and the results of the group-theoretical analysis. As a result of comprehensive studies, the correlations between the parameters of acoustic and optical phonons and the structure of SLs are obtained. This opens up new possibilities for the analysis of the structural characteristics of short-period GaN/AlN SLs using Raman spectroscopy. The results obtained can be used to optimize the growth technologies aimed to form structurally perfect short-period GaN/AlN SLs.

scholarly journals Electronic structure and photoassociation scheme of ultracold (MgK+) molecular ions

2019 ◽  
Vol 52 (4) ◽  
pp. 045201 ◽  
Author(s):  
Mohamed Farjallah ◽  
Dibyendu Sardar ◽  
Nayla El-Kork ◽  
Bimalendu Deb ◽  
Hamid Berriche
Keyword(s):  
Electronic Structure ◽  
Molecular Ions

Ecov- a new tool for the analysis of electronic structure data in a chemical language

1999 ◽  
Vol 11 (25) ◽  
pp. L287-L293 ◽  
Author(s):  
N Börnsen ◽  
B Meyer ◽  
O Grotheer ◽  
M Fähnle
Keyword(s):  
Electronic Structure ◽  
Structure Data ◽  
Chemical Language

Group theoretical analysis of a rotating shallow liquid in a rigid container

1989 ◽  
Vol 22 (22) ◽  
pp. 4743-4767 ◽  
Author(s):  
D Levi ◽  
M C Nicci ◽  
C Rogers ◽  
P Winternitz
Keyword(s):  
Theoretical Analysis ◽  
Group Theoretical Analysis

Group Theoretical Analysis of Lattice Vibrations in GaSe Polytypes

1974 ◽  
Vol 52 (24) ◽  
pp. 2454-2458 ◽  
Author(s):  
S. Jandl ◽  
J. L. Brebner
Keyword(s):  
Theoretical Analysis ◽  
Raman Scattering ◽  
Brillouin Zone ◽  
Wave Vector ◽  
Lattice Vibrations ◽  
Group Theoretical Analysis

We present here a group theoretical analysis of the lattice vibrations of the ε and γ polytypes of GaSe for different directions of the wave vector in the Brillouin zone. The effect of the interlayer interactions and the assignment of the modes observed in Raman scattering is discussed.

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