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First-principles calculations for structures and absorption optical spectra of sulfur cluster S7

✍ Scribed by Xiang-Rong Chen; Yan Cheng; Xiao-Lin Zhou; Yu-Lin Bai; Jun Zhu


Publisher
Elsevier Science
Year
2004
Tongue
English
Weight
236 KB
Volume
351
Category
Article
ISSN
0921-4526

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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