The role of disorder in NaO${}_2$ and its implications for Na-O${}_2$ batteries

Abstract

We present a DFT study utilizing the Hubbard U correction to probe structural and magnetic disorder in $\mathrm{Na}{\mathrm{O}}_2$, primary discharge product of Na-O${}_2$ batteries. We show that $\mathrm{Na}{\mathrm{O}}_2$ exhibits a large degree of rotational and magnetic disorder; a 3-body Ising Model is necessary to capture the subtle interplay of this disorder. MC simulations demonstrate that energetically favorable, FM phases near room temperature consist of alternating bands of orthogonally-oriented ${\mathrm{O}}_2$ dimers. We find that bulk structures are insulating, with a subset of FM structures showing a moderate gap ($<2$ eV) in one spin channel.

6 pages, 6 pages of supplementary information

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