First-principles study of magnetism and electric field effects in 2D systems
Abstract
This review article provides a bird's-eye view of what first-principles based methods can contribute to next-generation device design and simulation. After a brief overview of methods and capabilities in the area, the authors focus on published work by their group since 2015 and current work on CrI3. The authors introduce both single- and dual-gate models in the framework of density functional theory and the constrained random phase approximation in estimating the Hubbard U for 2D systems vs their 3D counterparts. A wide range of systems, including graphene-based heterogeneous systems, transition metal dichalcogenides, and topological insulators, and a rich array of physical phenomena, including the macroscopic origin of polarization, field effects on magnetic order, interface state resonance induced peak in transmission coefficients, spin filtration, etc., are covered. For CrI3, the authors present their new results on bilayer systems such as the interplay between stacking and magnetic order, pressure dependence, and electric field induced magnetic phase transitions. The authors find that a bare bilayer CrI3, graphene|bilayer CrI3|graphene, hexagonal boron nitride (h-BN)|bilayer CrI3|h-BN, and h-BN|bilayer CrI3|graphene all have a different response at high field, while at small field, the difference is small except for graphene|bilayer CrI3|graphene. The authors conclude with discussion of somemore »
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1635303
- Grant/Contract Number:
- FG02-02ER45995
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- AVS Quantum Science
- Additional Journal Information:
- Journal Name: AVS Quantum Science Journal Volume: 2 Journal Issue: 2; Journal ID: ISSN 2639-0213
- Publisher:
- American Vacuum Society
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Cheng, Hai-Ping, Liu, Shuanglong, Chen, Xiao, Zhang, Long, and Fry, James N. First-principles study of magnetism and electric field effects in 2D systems. United States: N. p., 2020.
Web. doi:10.1116/5.0009316.
Cheng, Hai-Ping, Liu, Shuanglong, Chen, Xiao, Zhang, Long, & Fry, James N. First-principles study of magnetism and electric field effects in 2D systems. United States. https://doi.org/10.1116/5.0009316
Cheng, Hai-Ping, Liu, Shuanglong, Chen, Xiao, Zhang, Long, and Fry, James N. Mon .
"First-principles study of magnetism and electric field effects in 2D systems". United States. https://doi.org/10.1116/5.0009316.
@article{osti_1635303,
title = {First-principles study of magnetism and electric field effects in 2D systems},
author = {Cheng, Hai-Ping and Liu, Shuanglong and Chen, Xiao and Zhang, Long and Fry, James N.},
abstractNote = {This review article provides a bird's-eye view of what first-principles based methods can contribute to next-generation device design and simulation. After a brief overview of methods and capabilities in the area, the authors focus on published work by their group since 2015 and current work on CrI3. The authors introduce both single- and dual-gate models in the framework of density functional theory and the constrained random phase approximation in estimating the Hubbard U for 2D systems vs their 3D counterparts. A wide range of systems, including graphene-based heterogeneous systems, transition metal dichalcogenides, and topological insulators, and a rich array of physical phenomena, including the macroscopic origin of polarization, field effects on magnetic order, interface state resonance induced peak in transmission coefficients, spin filtration, etc., are covered. For CrI3, the authors present their new results on bilayer systems such as the interplay between stacking and magnetic order, pressure dependence, and electric field induced magnetic phase transitions. The authors find that a bare bilayer CrI3, graphene|bilayer CrI3|graphene, hexagonal boron nitride (h-BN)|bilayer CrI3|h-BN, and h-BN|bilayer CrI3|graphene all have a different response at high field, while at small field, the difference is small except for graphene|bilayer CrI3|graphene. The authors conclude with discussion of some ongoing work and work planned in the near future, with the inclusion of further method development and applications.},
doi = {10.1116/5.0009316},
journal = {AVS Quantum Science},
number = 2,
volume = 2,
place = {United States},
year = {Mon Jun 29 00:00:00 EDT 2020},
month = {Mon Jun 29 00:00:00 EDT 2020}
}
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