Group II element nitrides M3N2 under pressure: a comparative density functional study

The high‐pressure behavior of group II element nitrides M3N2 (M=Be, Mg, Sr, and Ba) was studied up to 100 GPa and beyond. Evaluating a manifold of hypothetical polymorphs of composition A3X2 leads to proposing a new high‐pressure polymorph of Be3N2 with an anti‐A‐sesquioxide structure appearing at 8...

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Bibliographic Details
Published in:	Physica status solidi. B. Basic research Vol. 246; no. 7; pp. 1604 - 1613
Main Authors:	Römer, S. Rebecca, Dörfler, Thilo, Kroll, Peter, Schnick, Wolfgang
Format:	Journal Article
Language:	English
Published:	Berlin WILEY‐VCH Verlag 01-07-2009 Wiley-VCH
Subjects:	61.50.Ah 61.50.Ks 64.60.Ej 71.15.Mb 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 High-pressure and shock-wave effects in solids and liquids Mechanical and acoustical properties of condensed matter Physics Structure of solids and liquids; crystallography Nitrides Hexagonal lattices Pressure effects Ground states II-VI semiconductors Density functional method High pressure Polymorphism
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