Density functional study of the phase stability and Raman spectra of Yb2O3, Yb2SiO5 and Yb2Si2O7 under pressure

2018 ◽  
Vol 20 (24) ◽  
pp. 16518-16527 ◽  
Author(s):  
Takafumi Ogawa ◽  
Noriko Otani ◽  
Taishi Yokoi ◽  
Craig A. J. Fisher ◽  
Akihide Kuwabara ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrostatic Pressure ◽  
Raman Spectra ◽  
Phase Stability ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Study ◽  
Functional Theory ◽  
Density Functional Study

The phase stability and Raman spectra of Yb2O3, Yb2SiO5 and Yb2Si2O7 under hydrostatic pressure are investigated using density functional theory calculations.

scholarly journals Density-functional study of pressure-induced phase transitions and electronic properties of Zn2V2O7

RSC Advances ◽  
2021 ◽  
Vol 11 (18) ◽  
pp. 10401-10415
Author(s):  
Daniel Díaz-Anichtchenko ◽  
Lourdes Gracia ◽  
Daniel Errandonea
Keyword(s):  
Density Functional Theory ◽  
Phase Transitions ◽  
Electronic Properties ◽  
Density Functional ◽  
Structural Changes ◽  
Density Functional Theory Calculations ◽  
Functional Study ◽  
Functional Theory ◽  
Density Functional Study

Phase transitions induced by pressure in zinc pyrovanadate have been understood using density-functional theory calculations. Consequences of structural changes on electronic properties are discussed.

scholarly journals Na-ion diffusion in a NASICON-type solid electrolyte: a density functional study

2016 ◽  
Vol 18 (39) ◽  
pp. 27226-27231 ◽  
Author(s):  
Kieu My Bui ◽  
Van An Dinh ◽  
Susumu Okada ◽  
Takahisa Ohno
Keyword(s):  
Density Functional Theory ◽  
Solid Electrolyte ◽  
Electronic Structures ◽  
Density Functional ◽  
Diffusion Mechanism ◽  
Functional Study ◽  
Ion Diffusion ◽  
Functional Theory ◽  
Density Functional Study ◽  
Nasicon Type

Based on density functional theory, we have systematically studied the crystal and electronic structures, and the diffusion mechanism of the NASICON-type solid electrolyte Na3Zr2Si2PO12.

A Density Functional Study of PdCn(n= 2-12) Clusters

2013 ◽  
Vol 652-654 ◽  
pp. 815-818
Author(s):  
Yan Wei ◽  
Jia Xin Xu ◽  
Xiao Mei Yuan ◽  
Xiao Hui Zheng
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Turning Point ◽  
Functional Study ◽  
Functional Theory ◽  
Density Functional Study ◽  
The Density Functional Theory

We have studied the structures and electronic properties of PdCn (n=2-12) using the density functional theory in this paper. Though calculating, we found that the linear isomers are most stable for PdCn(n=2-9) clusters. N=10 is turning point, and the bicyclical structure is most stable for PdC10 cluster. Cyclic structures have the lowest energy for PdC11 and PdC12 clusters.

scholarly journals The effect of cobalt promoter on the CO methanation reaction over MoS2 catalyst: a density functional study

RSC Advances ◽  
2017 ◽  
Vol 7 (20) ◽  
pp. 11862-11871 ◽  
Author(s):  
Chunyun Zhang ◽  
Bonan Liu ◽  
Yuxian Wang ◽  
Liang Zhao ◽  
Jin Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Study ◽  
Potential Mechanism ◽  
Functional Theory ◽  
Co Methanation ◽  
Density Functional Study ◽  
Methanation Reaction ◽  
Mos2 Catalyst

The potential mechanism of sulfur-resistant CO methanation reaction over Co-MoS2 catalyst was investigated via density functional theory (DFT + D) calculations, and the effect of Co-promoter was studied.

scholarly journals Complexation and bonding studies on [Ru(NO)(H2O)5]3+ with nitrate ions by using density functional theory calculation

RSC Advances ◽  
2020 ◽  
Vol 10 (41) ◽  
pp. 24434-24443 ◽  
Author(s):  
Akane Kato ◽  
Masashi Kaneko ◽  
Satoru Nakashima
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Functional Study ◽  
Geometrical Isomers ◽  
Functional Theory ◽  
Density Functional Study ◽  
Nitrate Ions ◽  
Association Energy ◽  
Theory Calculation

Density functional study on the complexation of [Ru(NO)(H2O)5]3+ with NO3− ions reproduced the stabilities of the geometrical isomers and the stepwise substitution reactivities by combining the association energy with the leaving/entering ligands.

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