Slater insulator phase of X2 (X = Na, Li)IrO3: first principles calculation

Abstract

In the present work, the structural, electronic and mechanical properties of Na2IrO3 and Li2IrO3 have been investigated by means of first principles calculations. The spin polarized generalized gradient approximation has been used for modeling exchange-correlation effects. The structural optimization of these compounds has been performed by using VASP-code, and the lattice parameters and magnetic moments have been calculated. From our calculation, it has been determined that X2IrO3 (X = Na, Li) compounds for both spin up and spin down states are indirect wide gap semiconductor in nature. Considering the spin states from the electronic band structure and density of the state (DOS) of the Na (Li)2IrO3 compounds, it has been identified that Eg=1.824 (2.315) eV for spin up and Eg=1.558 (2.019) eV for spin down. The second-order elastic constants have been calculated, and the other related quantities have also been estimated in the present work.