التفاصيل البيبلوغرافية
| العنوان: |
Effect of Strain on the Electronic Structure and Phonon Stability of SrBaSn Half Heusler Alloy |
| المؤلفون: |
Shakeel Ahmad Khandy, Ishtihadah Islam, Kulwinder Kaur, Atif Mossad Ali, Alaa F. Abd El-Rehim |
| المصدر: |
Molecules; Volume 27; Issue 12; Pages: 3785 |
| بيانات النشر: |
Multidisciplinary Digital Publishing Institute |
| سنة النشر: |
2022 |
| المجموعة: |
MDPI Open Access Publishing |
| مصطلحات موضوعية: |
electronic structure, half Heusler alloys, phonon properties, elastic constants |
| جغرافية الموضوع: |
agris |
| الوصف: |
This paper presents the strain effects on the structural, electronic and phonon properties of a newly proposed SrBaSn half Heusler compound. Since it is stable considering chemical thermodynamics, we tested its strength against uniform strain w.r.t phonon spectrum and it produces a direct bandgap of 0.7 eV. The direct bandgap reduces to 0.19 eV at −12% strain beyond which the structure is unstable. However, an indirect gap of 0.63 eV to 0.39 eV is observed in the range of +5% to +8% strain and afterwards the strain application destabilizes the structure. From elastic parameters, the ductile nature of this material is observed. |
| نوع الوثيقة: |
text |
| وصف الملف: |
application/pdf |
| اللغة: |
English |
| Relation: |
Computational and Theoretical Chemistry; https://dx.doi.org/10.3390/molecules27123785 |
| DOI: |
10.3390/molecules27123785 |
| الاتاحة: |
https://doi.org/10.3390/molecules27123785 |
| Rights: |
https://creativecommons.org/licenses/by/4.0/ |
| رقم الانضمام: |
edsbas.360905B8 |
| قاعدة البيانات: |
BASE |