Vibrational Properties of CuO and Cu4O3 from First-Principles Calculations, and Raman and Infrared Spectroscopy

2012 ◽  
Vol 116 (18) ◽  
pp. 10232-10237 ◽  
Author(s):  
L. Debbichi ◽  
M. C. Marco de Lucas ◽  
J. F. Pierson ◽  
P. Krüger
Keyword(s):  
Infrared Spectroscopy ◽  
First Principles ◽  
Vibrational Properties ◽  
First Principles Calculations ◽  
Raman And Infrared Spectroscopy

Orbital change manipulation metal–insulator transition temperature in W-doped VO2

2015 ◽  
Vol 17 (17) ◽  
pp. 11638-11646 ◽  
Author(s):  
Xinfeng He ◽  
Yijie Zeng ◽  
Xiaofeng Xu ◽  
Congcong Gu ◽  
Fei Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
Infrared Spectroscopy ◽  
Transition Temperature ◽  
Phase Transition Temperature ◽  
First Principles ◽  
Insulator Transition ◽  
First Principles Calculations ◽  
Orbital Structure ◽  
Metal Insulator Transition ◽  
Metal Insulator

Using ultraviolet-infrared spectroscopy and first principles calculations, it is revealed that changes in the orbital structure can regulate the W-doped VO2 phase transition temperature.

scholarly journals Adsorption mechanisms of fatty acids on fluorite unraveled by infrared spectroscopy and first-principles calculations

2021 ◽  
Vol 583 ◽  
pp. 692-703 ◽  
Author(s):  
Yann Foucaud ◽  
Juliette Lainé ◽  
Lev O. Filippov ◽  
Odile Barrès ◽  
Won June Kim ◽  
...  
Keyword(s):  
Fatty Acids ◽  
Infrared Spectroscopy ◽  
First Principles ◽  
First Principles Calculations ◽  
Adsorption Mechanisms

First principles calculations of the vibrational properties of single and dimer F-type centers in corundum crystals

2020 ◽  
Vol 153 (13) ◽  
pp. 134107
Author(s):  
Alexander Platonenko ◽  
Denis Gryaznov ◽  
Anatoly I. Popov ◽  
Roberto Dovesi ◽  
Eugene A. Kotomin
Keyword(s):  
First Principles ◽  
Vibrational Properties ◽  
First Principles Calculations

2D-HfS2as an efficient photocatalyst for water splitting

2016 ◽  
Vol 6 (17) ◽  
pp. 6605-6614 ◽  
Author(s):  
Deobrat Singh ◽  
Sanjeev K. Gupta ◽  
Yogesh Sonvane ◽  
Ashok Kumar ◽  
Rajeev Ahuja
Keyword(s):  
Water Splitting ◽  
First Principles ◽  
Vibrational Properties ◽  
First Principles Calculations

Using first principles calculations we have systematically investigated the structural, electronic and vibrational properties of HfS2monolayers in both hexagonal (1H) and trigonal (1T) phases.

Vibrational Properties of Metal Phosphorus Trichalcogenides from First-Principles Calculations

2017 ◽  
Vol 121 (48) ◽  
pp. 27207-27217 ◽  
Author(s):  
Arsalan Hashemi ◽  
Hannu-Pekka Komsa ◽  
Martti Puska ◽  
Arkady V. Krasheninnikov
Keyword(s):  
First Principles ◽  
Vibrational Properties ◽  
First Principles Calculations

Structural phase transition, electronic, elastic, and vibrational properties of LiAl intermetallic compound: insights from first-principles calculations

2017 ◽  
Vol 95 (8) ◽  
pp. 691-698
Author(s):  
Y. Mogulkoc ◽  
Y.O. Ciftci ◽  
G. Surucu
Keyword(s):  
Phase Transition ◽  
Density Of States ◽  
Structural Phase Transition ◽  
First Principles ◽  
Density Functional ◽  
Structural Phase ◽  
Type Structure ◽  
Vibrational Properties ◽  
First Principles Calculations ◽  
Electronic Band

Using the first-principles calculations based on density functional theory (DFT), the structural, elastic, electronic, and vibrational properties of LiAl have been explored within the generalized gradient approximation (GGA) using the Vienna ab initio simulation package (VASP). The results demonstrate that LiAl compound is stable in the NaTl-type structure (B32) at ambient pressure, which is in good agreement with the experimental results and there is a structural phase transition from NaTl-type structure (B32) to CsCl-type structure (B2) at around 22.2 GPa pressure value. The pressure effects on the elastic properties have been discussed and the elastic property calculation indicates that the elastic instability could provide a phase transition driving force according to the variations relation of the elastic constant versus pressure. To gain further information about this, we also have investigated the other elastic parameters (i.e., Zener anisotropy factor, Poisson’s ratio, Young’s modulus, and isotropic shear modulus). The electronic band structure, total and partial density of states, phonon dispersion curves, and one-phonon density of states of B2 and B32 phases are also presented with results.

scholarly journals Symmetry and structure of carbon-nitrogen complexes in gallium arsenide from infrared spectroscopy and first-principles calculations

2018 ◽  
Vol 123 (16) ◽  
pp. 161553
Author(s):  
Christopher Künneth ◽  
Simon Kölbl ◽  
Hans Edwin Wagner ◽  
Volker Häublein ◽  
Alfred Kersch ◽  
...  
Keyword(s):  
Gallium Arsenide ◽  
Infrared Spectroscopy ◽  
First Principles ◽  
First Principles Calculations
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