Theoretical study of ground state properties of Na+ , Cs+ , Mg2+ AND Ba2+ doped mayenite and its electride forms under extreme conditions

Abstract

Calculations of band structure and electronic density distribution near Fermi energy have been performed for complex nanoporous oxide mayenite 12CaO·7Al2O3 (C12A7) on the ab initio level. The electronic structure of mayenite doped with selected cations from the 1st and 2nd group of the periodic table of elements (Na+ , Cs+ , Mg2+ , and Ba2+) have also been calculated in order to estimate the effect of cationic doping on structural, electronic, and optical properties of mayenite. Partial and complete substitution of the interstitial oxygen anions (there are two O2- anions per unit cell) with electrons (e- “doping”) is also considered in ab initio calculations to observe differences in electronic structure (such as band gap and Fermi level) during the transition from insulator (regular mayenite crystal with O 2- anions in interstitial places) to electride.