Chains of magnetic ions in NH${}_4^{+}$-intercalated vanadium pentoxide

Abstract

We explore the electronic and magnetic properties of NH${}_4^{+}$-intercalated vanadium pentoxide (NH${}_4^{+}$-V${}_2$O${}_5$), a material that has been identified as a promising cathode for aqueous zinc-ion batteries. Density Functional Theory (DFT) calculations incorporating the Hubbard U correction reveal that NH${}_4^{+}$-V${}_2$O${}_5$ is an antiferromagnetic insulator with an energy gap of 1.97 eV. The introduction of NH${}_4^{+}$ ions into the V${}_2$O${}_5$ structure results in significant structural distortions, leading to the formation of magnetic vanadium ions (V${}^{4+}$, $3d^1$) and non-magnetic ions (V${}^{5+}$, $3d^0$). The magnetic vanadium ions are organized into chains with antiferromagnetic order along the $a$-axis. Our findings indicate that NH${}_4^{+}$-V${}_2$O${}_5$ exhibits strong electron correlation effects and negligible interchain magnetic interactions, rendering it a promising candidate for a one-dimensional magnetic van der Waals system. This work provides insights into the electronic and magnetic behaviors of NH${}_4^{+}$-V${}_2$O${}_5$, with implications for its potential applications in energy storage technologies.

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