High-pressure phases and transitions of the layered alkaline earth nitridosilicates SrSiN2 and BaSiN2

• Published in: Journal of physics. Condensed matter Vol. 21; no. 27; pp. 275408 - 275408 (5)
• Main Authors: Römer, S Rebecca, Kroll, Peter, Schnick, Wolfgang
• Format: Journal Article
• Language: English
• Published: Bristol IOP Publishing 08.07.2009; Institute of Physics
• Subjects: Condensed matter: structure, mechanical and thermal properties; Crystalline state (including molecular motions in solids); Crystallographic aspects of phase transformations; pressure effects; Exact sciences and technology; Physics; Structure of solids and liquids; crystallography; Nitrides; Phase diagrams; Inorganic compounds; Phase transformations; Displacive transformations; Density functional method; Structure modification; High pressure; Crystal structure

We investigate the high-pressure phase diagram of SrSiN2 and BaSiN2 with density-functional calculation. Searching a manifold of possible candidate structures, we propose new structural modifications of SrSiN2 and BaSiN2 attainable in high-pressure experiments. The monoclinic ground state of SrSiN2...