First Principles Calculation of Electrod
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Ľubomı́r Benco; Jean-Luc Barras; Michail Atanasov; Claude Daul; Eric
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Article
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1999
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Elsevier Science
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English
⚖ 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