Ab initio study of the structural, mechanical, and dynamical properties of the rare-earth dihydrides XH2 (X=Sc, Y, and La)

2013 ◽  
Vol 429 ◽  
pp. 119-126 ◽  
Author(s):  
Jin Wen Yang ◽  
Tao Gao ◽  
Lin Yuan Guo
Keyword(s):  
Rare Earth ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Dynamical Properties ◽  
The Rare Earth

Ab Initio Study of Phosphorescent Emitters Based on Rare-Earth Complexes with Organic Ligands for Organic Electroluminescent Devices

2011 ◽  
Vol 115 (18) ◽  
pp. 4565-4573 ◽  
Author(s):  
Alexandra Ya. Freidzon ◽  
Andrei V. Scherbinin ◽  
Alexander A. Bagaturyants ◽  
Michael V. Alfimov
Keyword(s):  
Rare Earth ◽  
Ab Initio ◽  
Organic Ligands ◽  
Rare Earth Complexes ◽  
Ab Initio Study ◽  
Electroluminescent Devices ◽  
Organic Electroluminescent

scholarly journals Ab-initio study of dynamical properties of two dimensional MoS2 under strain

AIP Advances ◽  
2015 ◽  
Vol 5 (10) ◽  
pp. 107103 ◽  
Author(s):  
Himadri Soni ◽  
Prafulla K. Jha
Keyword(s):  
Ab Initio ◽  
Two Dimensional ◽  
Ab Initio Study ◽  
Dynamical Properties

scholarly journals ab-Initio Study of Hydrogen Bond Networks in 1,2,3-Triazole Phases

Molecules ◽  
2020 ◽  
Vol 25 (23) ◽  
pp. 5722
Author(s):  
Christopher Peschel ◽  
Christian Dreßler ◽  
Daniel Sebastiani
Keyword(s):  
Ab Initio ◽  
Solid Phase ◽  
Temperature Limit ◽  
Proton Conduction ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Ab Initio Study ◽  
Hydrogen Bond Networks ◽  
Different Temperatures ◽  
Dynamical Properties

The research in storage and conversion of energy is an everlasting process. The use of fuel cells is very tempting but up to now there are still several conceptual challenges to overcome. Especially, the requirement of liquid water causes difficulties due to the temperature limit. Therefore, imidazoles and triazoles are increasingly investigated in a manifold of experimental and theoretical publications as they are both very promising in overcoming this problem. Recently, triazoles were found to be superior to imidazoles in proton conduction. An ab-initio molecular dynamics simulation of pure triazole phases for investigating the behavior of both tautomer species of the triazole molecule has never been done. In this work, we investigate the structural and dynamical properties of two different solid phases and the liquid phase at two different temperatures. We are able to show how the distinct tautomers contribute to the mechanism of proton conduction, to compute dynamical properties of the four systems and to suggest a mechanism of reorientation in solid phase.

scholarly journals Comparative ab initio study of the structural, electronic, magnetic, and dynamical properties of LiOsO3 and NaOsO3

2020 ◽  
Vol 4 (4) ◽  
Author(s):  
Peitao Liu ◽  
Jiangang He ◽  
Bongjae Kim ◽  
Sergii Khmelevskyi ◽  
Alessandro Toschi ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Dynamical Properties

scholarly journals Structural, magnetic and electronic properties of two dimensional NdN: an ab initio study

RSC Advances ◽  
2019 ◽  
Vol 9 (61) ◽  
pp. 35917-35923
Author(s):  
S. Assa Aravindh ◽  
Iman S. Roqan
Keyword(s):  
Magnetic Properties ◽  
Rare Earth ◽  
Ab Initio ◽  
Electronic Properties ◽  
Two Dimensional ◽  
Ab Initio Study ◽  
Rare Earth Nitrides ◽  
Wide Range

We found that the peculiar magnetic properties of rare earth nitrides (RENs), mainly NdN films, make them suitable for a wide range of applications.

Lattice Dynamical Properties of the Rare Earth Aluminum Garnets (RE3Al5O12)

2002 ◽  
Vol 233 (1) ◽  
pp. 134-150 ◽  
Author(s):  
K. Papagelis ◽  
G. Kanellis ◽  
S. Ves ◽  
G.A. Kourouklis
Keyword(s):  
Rare Earth ◽  
Dynamical Properties ◽  
The Rare Earth

ChemInform Abstract: Ab initio Study of Structural, Dielectric, and Dynamical Properties of Zinc-Blende ZnX (X: O, S, Se, Te).

ChemInform ◽  
2009 ◽  
Vol 40 (21) ◽  
Author(s):  
You Yu ◽  
Jingjing Zhou ◽  
Huilei Han ◽  
Chuanyu Zhang ◽  
Tuo Cai ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Zinc Blende ◽  
Dynamical Properties
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