Emergence of diverse lanthanum fluorides under high pressure: From insulators to half-metals and superconductors
Ziji Shao, Changqiu Yu, Menghao Jin, Jiahong Wen, Haodong Fan, Bo Liu, Tiejun Zhou
DOI 10.1103/PhysRevB.108.064411 · Physical Review B
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Abstract
We present a comprehensive first-principles investigation of the La-F system in rare-earth fluorides under pressures ranging from 50 to 300 GPa. Our study reveals the existence of novel F-rich phases LaF5 and LaF6 with F−43m and R3 symmetry, respectively, in addition to the known insulating LaF3. LaF5, a binary derivative of half-Heusler alloys, exhibits half-metallic ferromagnetism between 14 and 100 GPa, with large band gaps of 5.7–6.9 eV of the spin-up channel and high Curie temperatures of 673–505 K. Electronic analysis attributes the ferromagnetic and half-metallic properties to F atoms in tetrahedral motifs. Furthermore, we predict that trigonal LaF6, characterized by layered stacking structures, exhibits superconductivity with a critical temperature (Tc) of 5 K at 50 GPa. Our findings provide valuable insights into the high-pressure behavior of rare-earth fluorides and their potential applications in advanced materials and devices.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| LaF6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 5 | 50 GPa | unknown |
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