One-dimensional linear Nb chains driving superconductivity in the pressure-induced Pnma phase of NbO2
Fei Li, Wenjing Li
DOI 10.1103/b25z-gdm5 · Physical Review B
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Abstract
Superconductivity in transition metal oxides (TMOs) usually favors oxygen-rich compositions, where polyhedral units surround transition metals, minimizing interaction between neighboring atoms. Herein we report a pressure-induced Pnma phase of NbO2, identified by first-principles swarm structure calculations, featuring one-dimensional linear Nb chain. The formation of this Nb chain is fundamentally attributed to the interaction of 4dx2−y2 electrons of adjacent Nb atoms, which contribute the metallic character of NbO2. Electron-phonon coupling calculations reveal strong interactions between Nb 4dx2−y2 states and low-frequency Nb-dominated phonon modes, playing a crucial role in driving the superconducting transition. Remarkably, NbO2 can be quenched to ambient pressure and exhibits a superconducting transition temperature (Tc) of 20 K, the highest-Tc value reported to date among binary TMOs.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| NbO2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 20 | Pressure unresolved | unknown |
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