| Revista: | Revista mexicana de física |
| Base de datos: | PERIÓDICA |
| Número de sistema: | 000460847 |
| ISSN: | 0035-001X |
| Autores: | Bencherif, K1 |
| Instituciones: | 1Universite de Ain Temouchent, Ain Temouchent. Argelia |
| Año: | 2022 |
| Periodo: | Mar-Abr |
| Volumen: | 68 |
| Número: | 2 |
| País: | México |
| Idioma: | Inglés |
| Tipo de documento: | Artículo |
| Enfoque: | Analítico, teórico |
| Resumen en inglés | In this work, we used the first-principles method FP-LAPW based on density functional theory (DFT) to study the thermal and optical properties of half-Heusler compounds VFeSb and NbFeSb. These materials are characterized with a small and narrow band gap semiconductors close to the Fermi level; following the electron number and other structural properties of these materials, they are expected to have a high thermoelectric performance. In our calculations, we will use the structural and electronic properties for our materials already calculated in previous publications. The modified Becke-Johnson exchange potential (mBJ)-LDA approach was also used. Optical properties such as complex dielectric function, refractive index, reflectivity, and energy loss function for incident photon energy up to 30 eV have been predicted. We also analyze the influence of the pressure and temperature on the primitive cell volume, heat capacity, volume expansion coefficient, and Debye temperature of the Half-Heusler compounds |
| Disciplinas: | Física y astronomía |
| Palabras clave: | Física del estado sólido, Teoría del funcional de la densidad (DFT), Propiedades ópticas, Propiedades térmicas, Media Heusler |
| Keyword: | Solid state physics, Density functional theory (DFT), Optical properties, Thermal properties, Half Heusler |
| Texto completo: | Texto completo (Ver HTML) Texto completo (Ver PDF) |
