Structural, electronic, optical, magnetic and thermodynamics properties of novel half-heusler alloys XNiSb (X =Er, Ho, Yb): first-principles calculations

The first-principles calculations have been employed to explore structural, electronic, magnetooptical and thermodynamic properties of Half-Heusler compounds XNiSb (X = Er, Ho, Yb). The FP-LAPW technique is executed using the WIEN2K package to simulate stable electronic, structural, magnetooptical and thermodynamics properties of studied half-Heusler compounds. The electronic properties (DOS and energy band structures) have been elucidated, considering the strong correlation between the d/f-states of Ni/X-atoms. It is evident from the presented GGA and GGA + U results that XNiSb (X = Er, Ho, Yb) show metallic nature; however, mBJ + U results show that these compounds are intermetallic. The epsilon(2) ( omega) spectra reveal that XNiSb (X = Er, Ho, Yb) absorb a significant number of incident photons over a broad spectrum (similar to 1.0 to similar to 6.0 eV). These compounds are weak reflectors of incident photons and reflect similar to 40% of incident photons on the entire energy range. ErNiSb/HoNiSb show significant values of magnetic moments due to the splitting of [ 4f (12)]/[ 4f (11)] localized orbitals and are promising candidates for prospective spintronic applications. The elucidated thermodynamic characteristics reveal that these compounds are thermally stable.