Chains of magnetic ions in NH$_4^+$-intercalated vanadium pentoxide
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| Format: | Preprint |
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2024
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| _version_ | 1866916557762854912 |
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| author | Anisimova, Anna A. Plotnikov, Yaroslav M. Korotin, Dmitry M. |
| author_facet | Anisimova, Anna A. Plotnikov, Yaroslav M. Korotin, Dmitry M. |
| contents | 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2410_14562 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Chains of magnetic ions in NH$_4^+$-intercalated vanadium pentoxide Anisimova, Anna A. Plotnikov, Yaroslav M. Korotin, Dmitry M. Strongly Correlated Electrons Materials Science 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. |
| title | Chains of magnetic ions in NH$_4^+$-intercalated vanadium pentoxide |
| topic | Strongly Correlated Electrons Materials Science |
| url | https://arxiv.org/abs/2410.14562 |