First Principle Study of Lithium Halides Lix (X=H, I)

Shilpa Kapoor, Meena Chourey, Shweta Thakur

Abstract: We have investigated the electronic properties and band structure of lithium halides by using the first principle calculation in NaCl structure. Li compounds crystallize in NaCl structure in ambient conditions. These properties are found to be in good agreement with experimental and theoretical data.

Keywords: Electronic properties; density functional theory; alkalihalides