Group theoretical analysis of vibrational modes and rovibronic levels of extended aromatic C48N12 azafullerene

2004 ◽  
Vol 391 (1-3) ◽  
pp. 64-68 ◽  
Author(s):  
Krishnan Balasubramanian
Keyword(s):  
Theoretical Analysis ◽  
Vibrational Modes ◽  
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.

Infrared Spectrum and Group Theoretical Analysis of the Vibrational Modes of Carbonyl Sulfide

2000 ◽  
Vol 77 (12) ◽  
pp. 1637 ◽  
Author(s):  
Michael J. Tubergen ◽  
Richard J. Lavrich ◽  
James W. McCargar
Keyword(s):  
Theoretical Analysis ◽  
Infrared Spectrum ◽  
Carbonyl Sulfide ◽  
Vibrational Modes ◽  
Group Theoretical Analysis

Gitterschwingungsspektren. XV. FIR-Spektren und Schwingungsanalyse von FeS2-Markasit / Lattice Vibration Spectra. XV. FIR-Spectra and Vibration Analysis of FeS2 Marcasite

1975 ◽  
Vol 30 (11) ◽  
pp. 1458-1461
Author(s):  
H. D. Lutz ◽  
P. Willich
Keyword(s):  
Theoretical Analysis ◽  
Vibration Analysis ◽  
Lattice Vibration ◽  
Normal Incidence ◽  
Vibrational Modes ◽  
Lattice Vibrations ◽  
Vibration Spectra ◽  
Symmetry Coordinates ◽  
Fir Spectra ◽  
Group Theoretical Analysis

The infrared-active lattice vibrations of the orthorombic marcasite (FeS2) have been studied by measuring the reflectivity of different crystal faces at near-normal incidence. A group-theoretical analysis predicts seven infrared-active modes (k = 0). Cartesian symmetry coordinates as well as vibrational modes of the lattice vibrations are constructed

scholarly journals Raman spectra of GaSe epitaxial layers grown on GaAs substrates and group-theoretical analysis of their vibrational modes

2019 ◽  
Vol 1400 ◽  
pp. 055007
Author(s):  
V Yu Davydov ◽  
Yu E Kitaev ◽  
A N Smirnov ◽  
I A Eliseyev ◽  
A N Starukhin ◽  
...  
Keyword(s):  
Theoretical Analysis ◽  
Raman Spectra ◽  
Epitaxial Layers ◽  
Vibrational Modes ◽  
Gaas Substrates ◽  
Group Theoretical Analysis

Theoretical analysis of vibrational modes in uranyl aquo chloro complexes

2015 ◽  
Vol 134 (2) ◽  
Author(s):  
F. Izquierdo-Ruiz ◽  
J. M. Menéndez ◽  
J. M. Recio
Keyword(s):  
Theoretical Analysis ◽  
Vibrational Modes ◽  
Chloro Complexes

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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