First principle investigation of physical properties of MNiBi: (M = Sc, Y) half-Heusler compounds



Título del documento: First principle investigation of physical properties of MNiBi: (M = Sc, Y) half-Heusler compounds
Revista: Revista mexicana de física
Base de datos: PERIÓDICA
Número de sistema: 000460630
ISSN: 0035-001X
Autores: 1
1
1
Instituciones: 1Universite de Ain Temouchent, Faculty of Sciences and Technology, Ain Temouchent. Argelia
2Universite Djillali Liabes, Physics Department, Sidi Bel Abbes. Argelia
Año:
Periodo: Nov-Dic
Volumen: 68
Número: 6
País: México
Idioma: Inglés
Tipo de documento: Artículo
Enfoque: Analítico, teórico
Resumen en inglés We have investigated the half Heusler compounds MNiBi (M=Sc, Y), using the framework of density functional theory DFT within the full potential linearized augmented plane wave (FP-LAPW) method and studied the structural, electronic, optical and elastic properties. The structural properties are predicted using the Generalized Gradient Approximation GGA and Local Density Approximation LDA, the calculations reveal that Lattice constants and other structural parameter are better matched in GGA approximation with experimental and theoretical result than LDA approximation. The calculated band structure and the density of states (DOS) with GGA, LDA and Tran and Blaha modified Becke-Johnson (TB-mBJ) exchange-correlation potentials, indicates a semiconducting nature with indirect narrow band gaps for both compounds ScNiBi and YNiBi, it shown from result that using (TB-mBJ) functionals is much more successful than the LDA and GGA approach in estimating bandgaps for our half Heusler ScNiBi and YNiBi. Optical properties of the compounds under investigation are also reported in this paper, high absorptivity are observed in the visible and ultraviolet region. The bulk modulus, shear modulus, young's modulus, and other elastic constants are computed to discuss their elastic properties
Disciplinas: Física y astronomía
Palabras clave: Propiedades estructurales,
Propiedades electrónicas,
Propiedades elásticas,
Propiedades ópticas
Keyword: Physics,
Half Heusler,
Structural properties,
Electronic properties,
Elastic properties,
Optical properties
Texto completo: Texto completo (Ver HTML) Texto completo (Ver PDF)