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Structural and Thermal Characterization of the Incorporation of Lithium into ZnO

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Abstract

The process of the incorporation of lithium atoms into the binary oxide ZnO and the structure of the ternary phase Li2xZn1–xO have been investigated experimentally (by means of X-ray single-crystal and powder diffraction analyses, differential scanning calorimetry and thermogravimetry) and theoretically (electronic structure calculations with the program TB-LMTO-ASA, TB-LMTO = tight-binding linear muffin-tin orbital). The formation of the disordered Li2xZn1–xO phase occurs under the action of two processes: the inclusion of additional lithium atoms at the 2a site (x = 0, y = 0, z = 0.124) and the the partial substitution of zinc atoms by lithium atoms at the 2b site (x = 1/3, y = 2/3, z = 0.379). At temperatures higher than 700 °C, the ternary phase begins to decompose.

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