Open AccessPrediction of room-temperature half-metallicity in layered halide double perovskites
Author(s) -
Jian Xu,
Changsong Xu,
Jianbo Li,
L. Bellaïche,
Hongjun Xiang,
Baixin Liu,
Bing Huang
Publication year - 2019
Publication title -
npj computational materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 3.488
H-Index - 41
ISSN - 2057-3960
DOI - 10.1038/s41524-019-0252-6
Subject(s) - spintronics , curie temperature , superexchange , materials science , ferromagnetism , atmospheric temperature range , monolayer , condensed matter physics , magnetocrystalline anisotropy , crystallography , nanotechnology , chemistry , magnetization , magnetic anisotropy , physics , thermodynamics , quantum mechanics , magnetic field
Half-metallic ferromagnets (HMFs) that possess intriguing physical properties with completely spin-polarized current are key candidates for high-efficiency spintronic devices. However, HMFs that could simultaneously have high Curie temperature ( T c ), wide half-metallic gap (Δ HM ), and large bulk magnetocrystalline anisotropy energy (MAE) are very rare, which significantly restrict their room-temperature (RT) applications. In this article, through materials screening in layered halide double perovskites (LHDPs), we have theoretically identified that Cs 4 FePb 2 Cl 12 , which has good crystallographic, dynamic and thermal stabilities, possesses an intrinsic half-metallic ground-state with a high T c ~ 450 K. Interestingly, the long-range ferromagnetic ordering in bulk Cs 4 FePb 2 Cl 12 is contributed by the strong super-superexchange interactions between the neighboring Fe d orbitals mediated by different anionic Cl p orbitals. The high T c of layered Cs 4 FePb 2 Cl 12 can be well maintained even in the monolayer limitation, i.e., T c ~ 370 K for Cs 4 FePb 2 Cl 12 monolayer, which is critical for nanoscale device applications. Moreover, both bulk and monolayer Cs 4 FePb 2 Cl 12 can exhibit wide Δ HM ~ 0.55 eV and large MAE >320 μeV/Fe, comparable to that of the best HMFs reported in the literature. Our findings can significantly extend the potentials of LHDPs for high-temperature spintronic applications.