| AVS 66th International Symposium & Exhibition | |
| 2D Materials | Tuesday Sessions |
| Session 2D+EM+MI+MN+NS+QS-TuM |
| Session: | Novel Quantum Phenomena |
| Presenter: | Shiva P. Poudel, University of Arkansas, Fayetteville |
| Authors: | S. Poudel, University of Arkansas, Fayetteville J. Villanova, University of Arkansas, Fayetteville B. Miller, University of Arkansas, Fayetteville A. Pandit, University of Arkansas, Fayetteville S. Barraza-Lopez, University of Arkansas, Fayetteville |
| Correspondent: | Click to Email |
In this presentation, I will discuss two inconsistent models for obtaining the transition temperature (Tc) of two-dimensional (2D) ferroelectrics. It will be shown that the inconsistency arises from the choice of exchange-correlation functional and structural constraints [1-4] by obtaining Tc for a SnSe monolayer with PBE and vdW exchange-correlation functional, and with increased constraints. It has been found that vdW functional gives a larger Tc in comparison with PBE functional. Also, the increasing constraint raises Tc as well. Afterward, a complete analysis of the converged unit cell with seven different exchange-correlation functional will be provided. These results represent the most comprehensive theoretical benchmarks for these intriguing 2D ferroelectric materials.
This work was funded by an Early Career Grant from the DOE (Grant No. DE-SC0016139). Calculations were performed on Cori at the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility operated under Contract No. DE-AC02-05CH11231 and Arkansas High-Performance Computing Center’s trestles, which is funded through the multiple National Science Foundation grants and the Arkansas Economic Development Commission.
References:
1. M. Mehboudi et al., Nano Lett. 16, 1704 (2016).
2. M. Mehboudi, et al., Phys. Rev. Lett. 117, 246802 (2016).
3. S. Barraza-Lopez, et al., PRB 97, 024110 (2018).
4. R. Fei, et al., Phys. Rev. Lett. 117, 097601 (2016).