التفاصيل البيبلوغرافية
| العنوان: |
Electronic Structure Theory of Strained Two-Dimensional Materials with Hexagonal Symmetry |
| المؤلفون: |
Shiang Fang, Stephen Carr, Efthimios Kaxiras, Miguel A. Cazalilla |
| بيانات النشر: |
arXiv, 2017. |
| سنة النشر: |
2017 |
| مصطلحات موضوعية: |
Physics, Condensed Matter - Materials Science, Condensed Matter - Mesoscale and Nanoscale Physics, Ab initio, Degrees of freedom (statistics), Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, 02 engineering and technology, Quantum phases, Electronic structure, Symmetry group, 021001 nanoscience & nanotechnology, 01 natural sciences, Symmetry (physics), 3. Good health, Condensed Matter::Materials Science, Quantum mechanics, 0103 physical sciences, Mesoscale and Nanoscale Physics (cond-mat.mes-hall), Density functional theory, 010306 general physics, 0210 nano-technology, Spin-½ |
| الوصف: |
We derive electronic tight-binding Hamiltonians for strained graphene, hexagonal boron nitride and transition metal dichalcogenides based on Wannier transformation of {\it ab initio} density functional theory calculations. Our microscopic models include strain effects to leading order that respect the hexagonal crystal symmetry and local crystal configuration, and are beyond the central force approximation which assumes only pair-wise distance dependence. Based on these models, we also derive and analyze the effective low-energy Hamiltonians. Our {\it ab initio} approaches complement the symmetry group representation construction for such effective low-energy Hamiltonians and provide the values of the coefficients for each symmetry-allowed term. These models are relevant for the design of electronic device applications, since they provide the framework for describing the coupling of electrons to other degrees of freedom including phonons, spin and the electromagnetic field. The models can also serve as the basis for exploring the physics of many-body systems of interesting quantum phases.
Comment: 4 figures; the code for generating the strain TMDC Hamiltonians will be available on the research group website |
| DOI: |
10.48550/arxiv.1709.07510 |
| URL الوصول: |
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::027386fb925656900086ed1a169638d0 |
| Rights: |
OPEN |
| رقم الانضمام: |
edsair.doi.dedup.....027386fb925656900086ed1a169638d0 |
| قاعدة البيانات: |
OpenAIRE |