First principle investigation of physical properties of MNiBi: (M = Sc, Y) half-Heusler compounds
Document title: First principle investigation of physical properties of MNiBi: (M = Sc, Y) half-Heusler compounds
Journal: Revista mexicana de física
Database: PERIÓDICA
System number: 000460630
ISSN: 0035-001X
Authors: 1
1
1
Institutions: 1Universite de Ain Temouchent, Faculty of Sciences and Technology, Ain Temouchent. Argelia
2Universite Djillali Liabes, Physics Department, Sidi Bel Abbes. Argelia
Year:
Season: Nov-Dic
Volumen: 68
Number: 6
Country: México
Language: Inglés
Document type: Artículo
Approach: Analítico, teórico
English abstract 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
Disciplines: Física y astronomía,
Física,
Medio Heusler
Keyword: Propiedades estructurales,
Propiedades electrónicas,
Propiedades elásticas,
Propiedades ópticas
Keyword: Physics,
Half Heusler,
Structural properties,
Electronic properties,
Elastic properties,
Optical properties
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