Optical and thermal properties of the half-Heusler VFeSb and NbFeSb alloys



Título del documento: Optical and thermal properties of the half-Heusler VFeSb and NbFeSb alloys
Revista: Revista mexicana de física
Base de datos: PERIÓDICA
Número de sistema: 000460847
ISSN: 0035-001X
Autores: 1
Instituciones: 1Universite de Ain Temouchent, Ain Temouchent. Argelia
Año:
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
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