Density Functional Theory Evaluated for Structural and Electronic Properties of 1T-LixTiS2 and Lithium Ion Migration in 1T-Li0.94TiS2
Journal article published in 2017 by
Vanessa Werth,
Kai Volgmann,
Mazharul M. Islam,
Paul Heitjans,
Thomas Bredow
This paper is available in a repository.
Full text: Download
Data provided by 
Abstract
AbstractIn many applications it has been found that the standard generalized gradient approximation (GGA) does not accurately describe weak chemical bond and electronic properties of solids containing transition metals. In this work, we have considered the intercalation material 1T-Li