Oxynitride perovskites of the type ABO 2 N have attracted considerable attention thanks to their potential ferroelectric behavior and tunable bandgap energy, making them ideal candidates for photocatalysis processes. Therefore, in order to shed light on the origin of their ferroelectric response, here we report a complete analysis of the structural and vibrational properties of SrNbO 2 N and SrTaO 2 N oxynitrides. By employing first-principles calculations, we analyzed the symmetry in-equivalent structures considering the experimentally reported parent I 4/ mcm space group (with a phase a 0 a 0 c − in Glazer's notation). Based on the I 4/more »
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Geometrical and vibrational characterization of magnesium hydroxide was performed using density functional theory. Four possible crystal symmetries were explored: P 3̄ (No. 147, point group −3), C 2/ m (No. 12, point group 2), P 3 m 1 (No. 156, point group 3 m ) and P 3̄ m 1 (No. 164, point group −3 m ) which are the currently accepted geometries found in the literature. While a lot of work has been performed on Mg(OH) 2 , in particular for the P 3̄ m 1 phase, there is still a debate on the observed ground state crystal structuremore »
