Density Functional Study of Calcium Nitride: Refined Geometries and Prediction of High-Pressure Phases

作者：Roemer S Rebecca; Schnick Wolfgang; Kroll Peter^*

来源：Journal of Physical Chemistry C, 2009, 113(7): 2943-2949.

DOI：10.1021/jp8077002

The high-pressure behavior of Ca3N2 is studied up 100 GPa using density functional theory. Evaluation of many hypothetical polymorphs of composition A(3)X(2) leads us to propose four high-pressure polymorphs for both alpha- and beta-Ca3N2: (1) an anti-Rh2O3-lI If 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 (P6(3)/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.

• 出版日期2009-2-19