First-principles calculations of structural, elastic, electronic, and optical properties of CaYP (Y = Cu, Ag) Heusler alloys
| Autor: | Mohammed Ameri, Fatima Zohra Boufadi, Ibrahim Ameri, Yarub Al-Douri, Friha Khelfaoui, Lamia Drici, Fadila Belkharroubi, Walid Belkilali, S. Azzi |
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| Rok vydání: | 2021 |
| Předmět: |
Range (particle radiation)
Photon Materials science Condensed matter physics Renewable Energy Sustainability and the Environment Band gap business.industry Isotropy Ionic bonding Stability (probability) Biomaterials Condensed Matter::Materials Science Semiconductor Ceramics and Composites Absorption (electromagnetic radiation) business Waste Management and Disposal |
| Zdroj: | Emergent Materials. 5:1039-1054 |
| ISSN: | 2522-574X 2522-5731 |
| DOI: | 10.1007/s42247-021-00211-8 |
| Popis: | Our comparative study is carried out on different structural, elastic, electronic, and optical properties of two new half-Heusler CaCuP and CaAgP compounds by using first-principles calculations based on density functional density. The generalized gradient approximation (GGA) is used for studying exchange and correlation effects. The mBJ-GGA approximation is also employed to give a better approximation of the energy bandgap for the two CaCuP and CaAgP compounds. Our two compounds are more stable in cubic structure type I structure and the lattices parameters obtained in good agreement with other available data. The two compounds are mechanically stable; the calculated elastic constants strictly obey the stability criteria with brittle behavior, isotropic, and ionic nature in cubic structure type I. The electronic properties have pointed to a semiconductor behavior for the two compounds and have shown a direct gap Γ→Γ equal to 1.785 eV for CaCuP and 1.621 eV for CaAgP with mBJ-GGA approximation. The study of optical properties with mBJ-GGA approximation as a function of photons energy for a wide range between 0 and 27 eV reveals that the two half-Heusler CaCuP and CaAgP compounds display the maximum reflectivity and absorption in the ultra violet range. |
| Databáze: | OpenAIRE |
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