Experimental and Theoretical Validation of Room Temperature Intrinsic Ferromagnetism in Cr3C2 Due to Interstitial Carbon Atoms
physica status solidi (RRL) – Rapid Research Letters(2022)
摘要
Ferromagnetism is explored in Cr3C2 from microscopic to electronic levels and the spin coupling is attributed to the p electrons of the nearest-neighbor carbon atoms around the Cr-C atomic interactions. By using the spin-polarized density functional calculations, four models are formulated. The models reveal that the C atoms seated in tri-prism I site can induce magnetic moments and the C vacancies can also take part in the induced magnetic moment. The p-d orbital interactions between C interstitial atom and Cr atom contribute to two asymmetric states of majority and minority spins and lead to weak magnetic moments. The C interstitial atoms and C vacancies in the crystal lattice of Cr3C2 are observed by high-resolution transmission electron microscopy and electron-spin resonance (ESR) techniques. The magnetic properties of Cr3C2 are investigated by a superconducting quantum interference device.
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关键词
carbon defects, Cr3C2, density functional theory (DFT), electron-spin resonance (ESR), ferromagnetism, superconducting quantum interference device (SQUID)
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