A first-principle study of the effect of OH⁻ doping on the elastic constants and electronic structure of HTB-FeF₃

Zhenhua Yang,Zhijuan Zhang,Yalong Yuan,Yunqing Huang,Xianyou Wang,Xiaoying Chen,Shuangying Wei

RSC Advances（2016）

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摘要

FeF3 with a hexagonal-tungsten-bronze structure (HTB-FeF3) belongs to one type of promising cathode material for Li-ion batteries. HTB-FeF3−x(OH)x (x = 0.083, 0.167, 0.333, 0.667, 0.833) can stably exist in usual growth conditions.

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A first-principle study of the effect of OH− doping on the elastic constants and electronic structure of HTB-FeF3

A first-principle study of the effect of OH⁻ doping on the elastic constants and electronic structure of HTB-FeF₃