scholarly journals Medium range structure of tetrahedrally-bonded glasses through the first principles investigation of Raman spectra

2012 ◽  
Author(s):  
Luigi Giacomazzi ◽  
Alfredo Pasquarello
Keyword(s):  
Raman Spectra ◽  
First Principles ◽  
Medium Range ◽  
Tetrahedrally Bonded

scholarly journals Phonon dispersion, Raman spectra, and evidence for spin-phonon coupling in MnV2O4 from first principles

2020 ◽  
Vol 101 (20) ◽  
Author(s):  
Dibyendu Dey ◽  
T. Maitra ◽  
U. V. Waghmare ◽  
A. Taraphder
Keyword(s):  
Raman Spectra ◽  
First Principles ◽  
Phonon Dispersion ◽  
Phonon Coupling

Effects of differential stress on the structure and Raman spectra of calcite from first-principles calculations

2016 ◽  
Vol 101 (8) ◽  
pp. 1892-1897 ◽  
Author(s):  
Lei Liu ◽  
Chaojia Lv ◽  
Chunqiang Zhuang ◽  
Li Yi ◽  
Hong Liu ◽  
...  
Keyword(s):  
Raman Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Differential Stress

Identifying the structure of 4-chlorophenyl isocyanide adsorbed on Au(111) and Pt(111) surfaces by first-principles simulations of Raman spectra

2017 ◽  
Vol 19 (48) ◽  
pp. 32389-32397 ◽  
Author(s):  
Wei Hu ◽  
Sai Duan ◽  
Yujin Zhang ◽  
Hao Ren ◽  
Jun Jiang ◽  
...  
Keyword(s):  
Raman Spectra ◽  
High Precision ◽  
First Principles ◽  
Simulation Method ◽  
Hollow Site

A high-precision Raman simulation method is developed. Using this method, we reveal that 4-chlorophenyl isocyanide prefers to adsorb on the top site of Au(111) with a vertical configuration, but with a bent configuration on the hollow site of Pt(111).

scholarly journals Simulating Raman spectra by combining first-principles and empirical potential approaches with application to defective MoS2

2020 ◽  
Vol 6 (1) ◽  
Author(s):  
Zhennan Kou ◽  
Arsalan Hashemi ◽  
Martti J. Puska ◽  
Arkady V. Krasheninnikov ◽  
Hannu-Pekka Komsa
Keyword(s):  
Raman Spectra ◽  
First Principles ◽  
Empirical Potential

First-principles calculation of vibrational Raman spectra of tetrahedral amorphous carbon

2008 ◽  
Vol 403 (19-20) ◽  
pp. 3559-3562 ◽  
Author(s):  
Li Niu ◽  
Jiaqi Zhu ◽  
Wei Gao ◽  
Aiping Liu ◽  
Xiao Han ◽  
...  
Keyword(s):  
Raman Spectra ◽  
Amorphous Carbon ◽  
First Principles ◽  
First Principles Calculation ◽  
Tetrahedral Amorphous Carbon
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