Abstract
We predict that monolayer FeCl2 is a two-dimensional piezoelectric ferromagnet (PFM) with easy-axis magnetism and a Curie temperature of 260 K. Our ab initio calculations combined with data mining reveal 2H-FeCl2 as the only easy-axis 2D monolayer PFM, and that its magnetic anisotropy increases many-fold with moderate hole doping. We develop an analysis based on magnetic anisotropies densities that explain the magnetic and doping-dependent behavior of FeCl2, as well as VSe2 and CrI3, and can enable the design of future 2D magnetically ordered materials.
| Original language | English |
|---|---|
| Article number | 134421 |
| Journal | Physical Review B |
| Volume | 106 |
| Issue number | 13 |
| DOIs | |
| State | Published - Oct 1 2022 |
| Externally published | Yes |
Funding
We thank the Army Research Office via Grant No. W911NF-19-1-0371 for support of this work. We thank the Yale Center for Research Computing for guidance and use of the research computing infrastructure. We also thank the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by the National Science Foundation Grant No. ACI-1548562, for computer time on the Expanse supercomputer via XSEDE allocation MCA08X007.