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 Structure-dependent vibrational dynamics of Mg(BH4)2 polymorphs probed with neutron vibrational spectroscopy and first-principles calculations

2016 ◽  
Vol 18 (36) ◽  
pp. 25546-25552 ◽  
Author(s):  
Mirjana Dimitrievska ◽  
James L. White ◽  
Wei Zhou ◽  
Vitalie Stavila ◽  
Leonard E. Klebanoff ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Vibrational Spectroscopy ◽  
First Principles ◽  
Vibrational Properties ◽  
First Principles Calculations ◽  
Vibrational Dynamics

Neutron vibrational spectroscopy and DFT calculations are used in order to gain deeper insights into the structure-dependent vibrational properties of Mg(BH4)2 polymorphs.

Effects of pressure on the structural, electronic and vibrational properties of solid carbon dioxide phases

2021 ◽  
Author(s):  
Wen-Guang Li ◽  
Yundan Gan ◽  
Zhixin Bai ◽  
Xing-Han Li ◽  
Fu-Sheng Liu ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
First Principles ◽  
Vibrational Properties ◽  
Solid Carbon ◽  
First Principles Calculations ◽  
Solid Carbon Dioxide

The structural, electronic and vibrational properties of the solid carbon dioxide phases (Ⅰ, Ⅱ, Ⅲ, Ⅳ) at pressures of 0 to 70 GPa are studied by first-principles calculations. The calculated...

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