التفاصيل البيبلوغرافية
| العنوان: |
Theoretical investigation of the physical properties of spinel-type catalysts based on Scandium: CdSc2O4 and ZnSc2O4. |
| المؤلفون: |
Guermit, Youcef, Hocine, Kamel, Drief, Mohammed, Lantri, Tayeb, Rekab-Djabri, Hamza, Maizia, Ahmed, Rached, Habib, Rached, Djamel, Benkhettou, Nour-eddine |
| المصدر: |
Optical & Quantum Electronics; Apr2024, Vol. 56 Issue 4, p1-24, 24p |
| مصطلحات موضوعية: |
SCANDIUM catalysts, BAND gaps, THERMODYNAMICS, DEBYE temperatures, THERMAL expansion, SPINEL group |
| مستخلص: |
This research delves into the magnetic, structural, electrical, thermodynamic, and optical characteristics of spinel compounds ASc2O4 (where A = Cd, Zn). By utilizing the power of density functional theory and the full potential linearized augmented plane wave (FP-LAPW) method, we conduct a comprehensive investigation of these materials. Our study reveals that all the compounds under examination exhibit nonmagnetic (NM) behavior. Analysis of the electronic structure indicates the emergence of semiconducting metallic properties in the CdSc2O4 and ZnSc2O4 compounds. Notably, these compounds possess direct band gaps with energies of 2.94 eV and 4.64 eV for CdSc2O4, and 2.98 eV and 4.94 eV for ZnSc2O4, using the GGA and the TB- mBJ methods, respectively. By employing the Debye quasi-harmonic model, we investigate the thermodynamic parameters; including volume, heat capacity, thermal expansion coefficient, and Debye temperature. The thermodynamic results confirm the stability of ASc2O4 even under extremely high pressures and temperatures. Interestingly, our exploration of the optical properties reveals the potential of these compounds as candidates for optoelectronic devices, particularly within the visible to ultraviolet range. These findings present exciting possibilities for their practical applications in this spectral domain. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: |
Complementary Index |
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