First principle calculations of electronic and optical properties of NiSi2.

The electronic band structure of Nickel disilicide (NiSi₂) crystal has been investigated by DFT calculations using GGA-PBE functionals. The density of states of NiSi₂ has been calculated to understand the contribution of Ni and Si in the electronic structure of NiSi₂. The overlapping of valence and conduction bands shows the metallic nature of NiSi₂. Also, the covalent bond is observed between Ni and Si is due to orbital hybridization. The optical properties like the dielectric function and the corresponding optical constants (n, k) are discussed. [ABSTRACT FROM AUTHOR]