First Principles Calculation of Electrod
โ
ฤฝubomฤฑ́r Benco; Jean-Luc Barras; Michail Atanasov; Claude Daul; Eric
๐
Article
๐
1999
๐
Elsevier Science
๐
English
โ 225 KB
The cubic spinel structures, TiS 2 and LiTI 2 S 4 , have been fully optimized using the full-potential linearized augmented-planewave (LAPW) method. The comparison between band structures of TiS 2 and LiTi 2 S 4 and the analogous oxide structures indicates that bonding in sul5des is more covalent. B