Oct, 31, 2024

Vol.57 No.5

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Review

  • KISE Journal of Korean Institute of Surface Engineering
  • Volume 42(1); 2009
  • Article

Review

KISE Journal of Korean Institute of Surface Engineering 2009;42(1):8-12. Published online: Nov, 30, -0001

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DOI : 10.5695/JKISE.2009.42.1.008

First Principles Study on Factors Determining Battery Voltages of TiS2 and TiO2

  • Kim, H.J.;Moon, W.J.;Kim, Y.M.;Bae, K.S.;Yoon, J.S.;Lee, Y.M.;Gook, J.S.;Kim, Y.S.;
    Korea Basic Science Institute, Suncheon Center;Korea Basic Science Institute, Suncheon Center;Korea Basic Science Institute, Suncheon Center;Korea Basic Science Institute, Suncheon Center;Korea Basic Science Institute, Suncheon Center;Korea Basic Science
Abstract

Electronic structures and chemical bonding of Li-intercalated $LiTiS_2$ and $LiTiO_2$ were investigated by using discrete variational $X{alpha}$ method as a first-principles molecular-orbital method. ${alpha}-NaFeO_2$

Keywords Titanium oxide;Titanium chalcogenide;Lithium second batteries;First principles calculations;Electronic structure;