Ab-initio Calculation of the Electronic, Optical and Elastic Properties of NiMnSb Compound

In the present study, the electronic, optical and elastic properties of NiMnSb compound were studied using linearized augmented plane wave method and Wien2k calculation code. The calculated structural parameters indicate the high hardness and low compressibility of the NiMnSb compound, and confirm the thermodynamically and dynamically stability of the compound. the band structure results show that the NiMnSb compound is a half-metal with an indirect band gap at the Г point of 0.5 eV. Also, due to the high absorption and reflection coefficient of the compound in the ultraviolet region, the NiMnSb compound is a suitable candidate for use as an ultraviolet electromagnetic wave protector in optical instruments. In elastic parameters, bulk modulus, shear modulus, Young's modulus, ratio BH/GH and Poisson's coefficient, were calculated. The large Young's modulus and ratio BH/GH, indicate the ductile of the compound and according to the calculated value of Poisson's coefficient, there is an ionic bond between the constituent atoms of the NiMnSb compound.