Effect of anionic ordering on the electronic and optical properties of BaTaO<sub>2</sub>N: TB-mBJ density functional calculation

Effect of anionic ordering on the electronic and optical properties of BaTaO₂N: TB-mBJ density functional calculation

Bettine K¹, Sahnoun O^{1, †}, Driz M²

(color online) Relative total energy differences calculated for the three structures of BaTaO₂N: (a) P4mm (polar-trans), (b) I4/mmm (non-polar-trans), and (c) Pmma (antipolar-cis). The lowest total energy is set to 0 Ry.