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Römer, Rebecca; Schnick, Wolfgang ORCID: 0000-0003-4571-8035; Kroll, Peter (2009): Density Functional Study of Calcium Nitride. Refined Geometries and Prediction of High-Pressure Phases. In: The journal of physical chemistry C, Vol. 113, No. 7: pp. 2943-2949


The high-pressure behavior of Ca3N2 is studied up 100 GPa using density functional theory. Evaluation of many hypothetical polymorphs of composition A3X2 leads us to propose four high-pressure polymorphs for both α- and β-Ca3N2: (1) an anti-Rh2O3−II structure at 5 GPa, (2) an anti-B-sesquioxide structure at 10 GPa, (3) an anti-A-sesquioxide structure at 27 GPa, and (4) a hitherto unknown hexagonal structure (P63/mmc), derived from the post-perovskite structure of CaIrO3, at 38 GPa. The development of the density and bulk modulus under pressure has been examined.