التفاصيل البيبلوغرافية
| العنوان: |
Surface Geometry, Electronic and Thermodynamic Properties of SrCeO 3 (001): First-Principles Calculation |
| المؤلفون: |
Li, Qingjun, Lu, Haotian, Yang, Kun |
| المصدر: |
Journal of Physics: Conference Series ; volume 2529, issue 1, page 012017 ; ISSN 1742-6588 1742-6596 |
| بيانات النشر: |
IOP Publishing |
| سنة النشر: |
2023 |
| الوصف: |
This study uses first-principles density functional theory (DFT) to calculate the SrCeO 3 (001) surface with CeO and SrO 2 terminals. The influence of vacuum layer thickness on the geometric structure and energy stability is studied. The calculation by Materials Studio software shows that the surface with SrO as the terminal has obvious surface wrinkles compared with the surface with CeO 2 as the terminal. The surface stability evaluation shows that the SrO termination surface is more stable in energy than CeO 2 . The band gaps of CeO 2 and SrO terminals were determined to be 0.971eV and 1.733eV, respectively, which were smaller than those of SrCeO 3 protocells. |
| نوع الوثيقة: |
article in journal/newspaper |
| اللغة: |
unknown |
| DOI: |
10.1088/1742-6596/2529/1/012017 |
| DOI: |
10.1088/1742-6596/2529/1/012017/pdf |
| الإتاحة: |
https://doi.org/10.1088/1742-6596/2529/1/012017Test |
| حقوق: |
http://creativecommons.org/licenses/by/3.0Test/ ; https://iopscience.iop.org/info/page/text-and-data-miningTest |
| رقم الانضمام: |
edsbas.496EC344 |
| قاعدة البيانات: |
BASE |
