Charge Ordering and Magnetic Exchange in the Ladder-Type Compound NH$_4$V$_2$O$_5$
Fuente:
arXiv
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866909742892318720 |
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| author | Korotin, Dm. M. |
| author_facet | Korotin, Dm. M. |
| contents | The low-temperature electronic and magnetic properties of NH$_4$V$_2$O$_5$, an isoelectronic analog of the spin-ladder compound $α'$-NaV$_2$O$_5$, are investigated using DFT+$U$ calculations. Two charge-ordering patterns - zigzag and linear chains of V$^{4+}$/V$^{5+}$ ions - are considered. The zigzag configuration is found to be energetically preferred and exhibits insulating behavior with a band gap of 1.7 eV. In this state, magnetic V$^{4+}$ (d$^1$) ions form antiferromagnetically coupled spin chains. Calculated exchange interactions reveal strong diagonal (intrarung) and interladder couplings, indicating a complex spin-ladder network. These results suggest that NH$_4$V$_2$O$_5$ retains essential spin-ladder characteristics while displaying new structural and magnetic features arising from the larger size and non-spherical geometry of the NH$_4^+$ ion compared to Na$^+$. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2508_13519 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Charge Ordering and Magnetic Exchange in the Ladder-Type Compound NH$_4$V$_2$O$_5$ Korotin, Dm. M. Strongly Correlated Electrons Materials Science The low-temperature electronic and magnetic properties of NH$_4$V$_2$O$_5$, an isoelectronic analog of the spin-ladder compound $α'$-NaV$_2$O$_5$, are investigated using DFT+$U$ calculations. Two charge-ordering patterns - zigzag and linear chains of V$^{4+}$/V$^{5+}$ ions - are considered. The zigzag configuration is found to be energetically preferred and exhibits insulating behavior with a band gap of 1.7 eV. In this state, magnetic V$^{4+}$ (d$^1$) ions form antiferromagnetically coupled spin chains. Calculated exchange interactions reveal strong diagonal (intrarung) and interladder couplings, indicating a complex spin-ladder network. These results suggest that NH$_4$V$_2$O$_5$ retains essential spin-ladder characteristics while displaying new structural and magnetic features arising from the larger size and non-spherical geometry of the NH$_4^+$ ion compared to Na$^+$. |
| title | Charge Ordering and Magnetic Exchange in the Ladder-Type Compound NH$_4$V$_2$O$_5$ |
| topic | Strongly Correlated Electrons Materials Science |
| url | https://arxiv.org/abs/2508.13519 |