scholarly journals Comment on “Group-theoretical analysis of the electronic structure data for molecular ions C60N± (Ih) derived from multipole expansion of the Coulomb interelectronic interactions” [J. Chem. Phys. 119, 11429 (2003)]

2004 ◽  
Vol 120 (17) ◽  
pp. 8334-8334 ◽  
Author(s):  
A. V. Nikolaev ◽  
K. H. Michel
Keyword(s):  
Electronic Structure ◽  
Theoretical Analysis ◽  
Structure Data ◽  
Multipole Expansion ◽  
Chem Phys ◽  
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.

Comment on “Pressure-induced structural and valence transition in AgO” by C. Hou, J. Botana, X. Zhang, X. Wang and M. Miao, Phys. Chem. Chem. Phys., 2016, 18, 15322

2016 ◽  
Vol 18 (46) ◽  
pp. 31973-31974 ◽  
Author(s):  
Mariana Derzsi ◽  
Wojciech Grochala
Keyword(s):  
Electronic Structure ◽  
Recent Article ◽  
Theoretical Study ◽  
Mixed Valence ◽  
Chem Phys ◽  
External Pressure ◽  
Valence Transition ◽  
Mixed Valence Compound ◽  
Phys Chem Chem Phys

The recent article by Hou et al. has focused on a theoretical study of mixed valence compound AgO in order to elucidate the nature of the electronic structure of this system as a function of external pressure.

scholarly journals Response to “Comment on ‘Electronic structure of C60 on Au(887)’ [J. Chem. Phys. 127, 067101 (2007)]”

2008 ◽  
Vol 128 (3) ◽  
pp. 037101
Author(s):  
F. Schiller ◽  
M. Ruiz-Osés ◽  
J. E. Ortega ◽  
P. Segovia ◽  
J. Martínez-Blanco ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Chem Phys

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
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