First principles study of structural stability, electronic and related properties of (NH)SO

B. Andriyevsky , K. Doll , M. Jansen

The electronic structure and related physical properties of crystalline ammonium sulfate, (NH)SO, have been studied using the first principles code CRYSTAL06 at the B3LYP level of theory. The title compound has been found to possess one stable and three metastable configurations, all within the polar space group 2 (no. 33). Two of the metastable polymorphs are newly predicted and have not yet been observed experimentally. The different configurations show considerably varying magnitudes of the spontaneous polarization . All coefficients of the elastic stiffness tensor, , and elastoelectrical tensor, have been calculated for the first time and have been found to agree satisfactorily with experimental data, as far as available.

Mots clés: A. Inorganic compounds; C. Ab initio calculations; D. Elastic properties; D. Electronic structure; D. Ferroelectricity

B. Andriyevsky, K. Doll, M. Jansen. First principles study of structural stability, electronic and related properties of (NH)SO. Journal of Physics and Chemistry of Solids, 2010, 71 (3), pp.357. ⟨10.1016/j.jpcs.2009.12.090⟩. ⟨hal-00615319⟩