Insights into structural stability and Li superionic conductivity of Li10GeP2S12 from first-principles calculations

被引：41

作者：

Hu, C. H. ^{[1
]}

Wang, Z. Q. ^{[2
]}

Sun, Z. Y. ^{[1
]}

Ouyang, C. Y. ^{[2
]}

机构：

[1] Dongguan Amperex Technol Ltd, Dongguan 523808, Peoples R China

[2] Jiangxi Normal Univ, Dept Phys, Nanchang 330022, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2014年 / 591卷

关键词：

IONIC-CONDUCTIVITY; LITHIUM; ELECTROLYTES; POINTS; STATE;

D O I：

10.1016/j.cplett.2013.11.003

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The microscopic natures of structural stability and Li superionic conductivity of Li10GeP2S12 (LGPS) have been probed in this Letter by means of first-principles techniques. Our results suggest that the structural stability of LGPS is not only ascribed to the interionic Coulomb interaction, the Van Der Waals (VDW) interaction among polyhedra should also be emphasized. The distribution of Li ions in the LGPS has a strong impact on the system's structural stability. In addition, the superionic conductivity of the energetically favored LGPS has been investigated and confirmed, and it is suggested to be three-dimensional (3D) rather than one-dimensional (1D). (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：16 / 20

页数：5

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