Electronic structure and linear response properties of the crystal KIO$_3$: A first-principle density-functional theory study

The electronic band structure and both the partial and total density of states of the ABO$_3$ type crystal KIO$_3$ are investigated based on the first principles pseudopotential plane wave approach within density functional theory formalism. The structural optimization was performed in terms of generalized gradient approximation. And the optical properties and the imaginary parts of the frequency-dependent dielectric function of the material are also calculated. The acquired calculational results of the material are in good agreement with available experimental data.