Anharmonic effects on infrared spectra of GaAs and GaP: First-principles calculations

2004 ◽  
Vol 70 (24) ◽  
Author(s):  
Hadley M. Lawler ◽  
Eric L. Shirley
Keyword(s):  
Infrared Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Anharmonic Effects

scholarly journals First-principles calculations of anharmonic and deuteration effects on the photophysical properties of polyacenes and porphyrinoids

2020 ◽  
Vol 22 (39) ◽  
pp. 22314-22323 ◽  
Author(s):  
R. R. Valiev ◽  
R. T. Nasibullin ◽  
V. N. Cherepanov ◽  
G. V. Baryshnikov ◽  
D. Sundholm ◽  
...  
Keyword(s):  
Rate Constants ◽  
First Principles ◽  
Conversion Rate ◽  
Internal Conversion ◽  
Photophysical Properties ◽  
New Method ◽  
Lagrangian Multiplier ◽  
First Principles Calculations ◽  
Anharmonic Effects

A new method for calculating internal conversion rate constants (kIC), including anharmonic effects and using the Lagrangian multiplier technique, is proposed.

Raman and infrared spectra of complex low energy tetrahedral carbon allotropes from first-principles calculations

2020 ◽  
Vol 29 (9) ◽  
pp. 093601
Author(s):  
Hui Wang ◽  
Ze-Yu Zhang ◽  
Xiao-Wu Cai ◽  
Zi-Han Liu ◽  
Yong-Xiang Zhang ◽  
...  
Keyword(s):  
Infrared Spectra ◽  
First Principles ◽  
Low Energy ◽  
First Principles Calculations ◽  
Carbon Allotropes

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption
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