Density Functional Study on Geometrical Features and Electronic Structures of Di-μ-oxo-Bridged [Mn2O2(H2O)8]q+with Mn(II), Mn(III), and Mn(IV)

2006 ◽  
Vol 110 (51) ◽  
pp. 13895-13914 ◽  
Author(s):  
Masaki Mitani ◽  
Yohei Wakamatsu ◽  
Takeharu Katsurada ◽  
Yasunori Yoshioka
Keyword(s):  
Electronic Structures ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Geometrical Features

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.

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