Mechanical spectrum and oxygen vacancies in γ-Na0.66CoO2

Zhang, L.; Ying, X. N.; Zong-ze, XU

doi:10.1016/j.jallcom.2011.01.131

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2012

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“…Experimental data about the concentration of vacancies in sodium cobaltate are contradictory, especially at x ∼ 0.75. While some groups have identified an oxygen non-stoichiometry up to δ = 0.16 [6][7][8][9][10][11], others found no vacancies within the experimental error [12][13][14]. In order to clarify this, we have in this work studied the oxygen vacancy formation in Na 0.75 CoO 2 by first principles density functional theory (DFT) calculations.…”

Section: Introductionmentioning

confidence: 93%

Theoretical analysis of oxygen vacancies in layered sodium cobaltate, Na_xCoO_2−δ

Casolo¹,

Løvvik²,

Fjeld³

et al. 2012

J. Phys.: Condens. Matter

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Sodium cobaltate with high Na content is a promising thermoelectric material. It has recently been reported that oxygen vacancies can alter the material properties, reducing its figure of merit. However, experimental data concerning the oxygen stoichiometry are contradictory. We therefore studied the formation of oxygen vacancies in Na(x)CoO(2) with first principles calculations, focusing on x = 0.75. We show that a very low oxygen vacancy concentration is expected at the temperatures and partial pressures relevant for applications.

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