Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides

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AYDINOL M. K., Kohan A., Ceder G., Cho K., Joannopoulos J.

PHYSICAL REVIEW B, cilt.56, sa.3, ss.1354-1365, 1997 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 56 Sayı: 3
  • Basım Tarihi: 1997
  • Doi Numarası: 10.1103/physrevb.56.1354
  • Dergi Adı: PHYSICAL REVIEW B
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.1354-1365
  • Orta Doğu Teknik Üniversitesi Adresli: Evet

Özet

A study of the average voltage to intercalate lithium in various metal oxides is presented. By combining the ab initio pseudopotential method with basic thermodynamics the average intercalation voltage can be predicted without the need for experimental data. This procedure is used to systematically study the effect of metal chemistry, anion chemistry, and structure. It is found that Li is fully ionized in the intercalated compounds with its charge transferred to the anion and to the metal. The substantial charge transfer to the anion is responsible for the large voltage difference between oxides, sulfides, and selenides. Ionic relaxation, as a result of Li intercalation, causes nonrigid-band effects in the density of states of these materials. Suggestions for compounds that may have a substantially larger voltage than currently used materials are also presented.